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ABG-IMRHT and Ames-2000K IR line lists for N2O as reported in "Accurate N2O IR Line Lists with Consistent Empirical Line Positions: ABG-IMRHT and Ames-2000K"
<p><strong>[2025-06-17, v2.0</strong>, updated from v1.1 (<a href="https://doi.org/10.5281/zenodo.14834513">10.5281/zenodo.14834513</a>)]<br>(1). This upgraded version is recommended for analysis involving B1b or ABG(-IMRHT) related line lists, or E' > 10,000 cm<sup>-1</sup>. <br>(2). Energy level lists computed on the B1b PES and related 296K ABG-IMRHT line intensity and line lists, and B1b-based 1000-3000K line list files have been updated, along with n2olist.f90.v1.4. <br>(3). The full 296 K IR line lists of <strong>all 12 stable isotopologues</strong> are provided in "n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5corrected.100pct-abundance.xz", in which the line intensities assume 100% abundance for every isotopologue.<br>(4). Please note that the B1b PES-based energy levels in "empirical.corrections.for.ABG-IMRHT.zip" are still valid, but the B1b PES based energy levels are not updated in the files inside that .zip. </p> <p>[<strong>Link to <a href="https://www.sciencedirect.com/science/article/pii/S0022407325001645">the N2O paper</a> </strong>published at JQSRT (2025) 343, 109502, part of VSI:HITRAN2024, doi:<a href="https://doi.org/10.1016/j.jqsrt.2025.109502">10.1016/j.jqsrt.2025.109502</a>]</p> <p>[Updated from v1.0 (<a href="https://doi.org/10.5281/zenodo.14174307">10.5281/zenodo.14174307</a>). The J=151-210 transitions of <sup>14</sup>N<sub>2</sub><sup>16</sup>O were missing from v1.0 files ]</p> <p><strong>1. Second generation of Ames-296K IR line list for "natural" Nitrous Oxide (N<sub>2</sub>O), denoted ABG-IMRHT</strong>, which was computed from Ames-B1b PES refinement (using Benjamin Schröder's ab initio PES Comp I, doi:10.1515/zpch-2015-0622) and 2023 dmsG-10K accurately fitted from CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles. In this major upgrade to Ames-296K N<sub>2</sub>O line list (10.1080/00268976.2023.2232892 and 10.5281/zenodo.7888194), rovibrational energy levels computed from NOSL-296 EH model were adopted to match and replace ~100,000 <sup>14</sup>N<sub>2</sub><sup>16</sup>O levels. More consistent empirical corrections are determined for multiple isotopologues from comparison with RITZ (IAO), MARVEL (ExoMol), HITRAN, and JPL datasets. The ABG-IMRHT line list provides the most reliable and consistent IR intensity predictions and accurate line positions in the range of 0 - 10,000 cm<sup>-1</sup>. All 12 stable isotopologues are included. </p> <p><strong>2. Ames-2000K</strong> IR line list provides complete, reliable and consistent IR predictions in the 0 - 15,000 cm<sup>-1</sup> range. It includes transitions of 12 isotopologues. Their intensities are scaled by corresponding terrestrial "natural" abundances. Ames-2000K is a composite list, including 4 component lists, to achieve better accuracy and reliability needs at both shorter and longer wavelengths: </p> <ul> <li>#1. a hot line list of <sup>14</sup>N<sub>2</sub><sup>16</sup>O, computed on Ames-1 PES and 2023 dmsG-wgt2d, J'<210, E'<25,000 cm<sup>-1</sup>, T=1000 / 1500 / 2000 / 3000 K. It occupies 24 GB in compressed .xz format. </li> <li>#2. 1000 K line lists of #2-#12 minor isotopologues, computed on Ames-1 PES and DMS, J'<150, E'<0.125 au - zpe (iso 2-6) or 0.08 -0.10 au - zpe (iso 7-12), S<sub>1000K </sub>> 10<sup>-34</sup> cm/molecule, size-reduction with 99.9% intensity conservation in cm<sup>-1</sup> bins. </li> <li>#3. a hot line list of <sup>14</sup>N<sub>2</sub><sup>16</sup>O, computed on Ames-B1b PES and 2023 dmsG-10Kcm<sup>-1</sup>, J'<150, E'<16,000 cm<sup>-1</sup>, T=1000 / 1500 / 2000 / 3000 K.</li> <li>#4. ABG-IMRHT IR line list at 296 K, J'<150, E'<16,000 cm<sup>-1</sup>, with best empirical line positions and highly consistent intensity predictions up to 10,000 cm<sup>-1</sup>. Coverage beyond 10,000 cm<sup>-1 </sup>is limited to strong lines.</li> </ul> <p><strong>3. List of files:</strong> (decompress .xz files first, "xz -dkf -T0 file.xz")</p> <ul> <li>IAO_N2O_levels.tar.xz: rovibrational energy levels of 6 N<sub>2</sub>O isotopologues, as computed using global Effective Hamiltonian (EH) models developed by Dr. Sergey Tashkun from IAO (Institute of Atmospheric Optics, Tomsk, Russia, <a href="https://www.iao.ru/">https://www.iao.ru/</a>). <br><br></li> <li>N2O.Ames-B1b.PES.and.Ames-2023.DMS.zip: Ames-B1b PES subroutine & coefficient file, see the note in n2opes2.f90; Ames 2023 dmsG subroutine and coefficients for fits up to 10K/12K/15K/17K/20K/25K cm<sup>-1</sup>, along with fitting residuals and compared to Ames-1 style (dmsC) coeffs and residuals. The geometry set has ~80 points in each 100 cm<sup>-1</sup>. <br><br></li> <li>n2olist.f90.v1.4: the main Fortran program for Ames-2000K generation, customizable, see the note at its beginning. <br>[ default Ames-2000K = Ames-1 (12 iso) + [B1b (446) + ABG-IMRHT (12 iso)] if (E'<15,000 cm-1 & J<=150) ]<br><br></li> <li>empirical.corrections.for.ABG-IMRHT.zip: subroutine and paired/corrected energy level lists used in the empirical correction of energy levels computed on B1b PES [<em>this file is not updated from v1.1 to v2.0</em>]<br><br></li> <li>n2o.partition.1-4000K.iso.1-12.scaled: partition sum for 12 isotopologues, input file required by n2olist.f90, excluding g_n<br>n2o.partition.1-4000K.iso.1-12.scaled.with.degeneracy.txt: same as above, g_n included, see the note inside<br><br></li> <li>list.of.n2o.xz.files : list of .xz files to read/regenerate from, under subdir "xz", input file required by n2olist.f90<br>ames.n2o.xx000-yy000.cm-1.xz: compressed data files for Ames-2000K (line list component #1+#2)<br><br></li> <li>n2o.iso1-12.levels.Ames-1.dat.xz: energy levels of 12 N<sub>2</sub>O isotopologues on Ames-1 PES, input file required by n2olist.f90<br><br></li> <li>n2o.446.B1b-PES.levels.xz: energy levels of <sup>14</sup>N<sub>2</sub><sup>16</sup>O computed on Ames-B1b PES, input file to n2olist.f90<br><br></li> <li>n2o.446.B1b-dmsG10K.1000K-3000K.Eup16K.0-10Kcm-1.compressed.xz: data file for <sup>14</sup>N<sub>2</sub><sup>16</sup>O hot list on Ames-B1b and dms 2023-G10K (component #3), input file required by n2olist.f90<br>n2o.446.B1b-dmsG10K.1000K-3000K.Eup16K.0-10Kcm-1.dat.xz: independent line list (component #3)<br><br></li> <li>n2o.iso1-12.levels.ABG-IMRHT.dat.xz: energy levels in ABG-IMRHT list, with empirical corrections included, input file required by n2olist.f90</li> <li>n2o.296K.ABG-IMRHT.20250602.dat.v5.corrected.xz: Latest Ames-296K line list with empirical energy level corrections (component #4), input file for n2olist.f90<br>n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5.corrected.xz: same as above, in HITRAN format, including line-broadening parameters<br><br></li> <li>n2o.296K.ABG-IMRHT.20250602.dat.v5corrected.100pct-abundance.xz: Latest Ames-296K line list with empirical energy level corrections, including the full set of IR transitions for <strong>12 stable isotopologues, assuming 100% abundannce </strong>for every isotopologue, and 1E-31 cm/molecule intensity cut-off at 296 K.</li> <li>n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5corrected.100pct-abundance.xz: same as above, in HITRAN format, including line-broadening parameters<br><br></li> <li>ames.n2o.intensity.xz: line count and intensity sum (original, selected, iso #1 and iso #2-12) in each 0.01 cm<sup>-1</sup> bins at 296 K, 1000 K, 1500 K, 2000 K, and 3000 K, for reference and statistics, optional input file to n2olist.f90<br><br></li> <li>ames.n2o.sint.reductions.xz: A check-point file during Ames-2000K file generation, for reference only. including # of lines (total & selected), intensity sum (total, iso #1, iso #2-12), and intensity retention ratio in each 0.01 cm<sup>-1</sup> bins for total, iso #1, and iso #2-12.<br><br></li> </ul> <p><strong>4. List of 12 isotopologues</strong>, abundances adopted, and number of lines in ABG-IMRHT and Ames-2000K line list, <br>[updated 2025-06-17 v2.0: the #lines in ABG-IMRHT are updated to S(296K) cut-off at 1E-31 cm/molecule, instead of 5E-31]</p> <table> <tbody> <tr> <td>#</td> <td>ISO</td> <td>abundance</td> <td># lines in ABG-IMRHT</td> <td># lines in Ames-2000K</td> </tr> <tr> <td>1</td> <td>446</td> <td>0.990333</td> <td>1388017</td> <td>3014643103</td> </tr> <tr> <td>2</td> <td>456</td> <td>3.64093E-3</td> <td>375541</td> <td>97932924</td> </tr> <tr> <td>3</td> <td>546</td> <td>3.64093E-3</td> <td>411353</td> <td>118432059</td> </tr> <tr> <td>4</td> <td>448</td> <td>1.98582E-3</td> <td>377552</td> <td>88169721</td> </tr> <tr> <td>5</td> <td>447</td> <td>3.69280E-4</td> <td>238921</td> <td>40212389</td> </tr> <tr> <td>6</td> <td>556</td> <td>1.33858E-5</td> <td>93933</td> <td>7534736</td> </tr> <tr> <td>7</td> <td>548</td> <td>7.30080E-6</td> <td>93674</td> <td>5583963</td> </tr> <tr> <td>8</td> <td>458</td> <td>7.30080E-6</td> <td>86446</td> <td>4995485</td> </tr> <tr> <td>9</td> <td>547</td> <td>1.35765E-6</td> <td>55360</td> <td>2588347</td> </tr> <tr> <td>10</td> <td>457</td> <td>1.35765E-6</td> <td>50754</td> <td>2275332</td> </tr> <tr> <td>11</td> <td>558</td> <td>2.68412E-8</td> <td>15814</td> <td>500190</td> </tr> <tr> <td>12</td> <td>557</td> <td>4.99134E-9</td> <td>8537</td> <td>274623</td> </tr> <tr> <td> </td> <td>Total</td> <td>1.00000069</td> <td>3195902</td> <td>3383142872</td> </tr> </tbody> </table> <p>5. This project is funded by NASA Grant 18-APRA18-0013 through NASA/SETI Institute Co-operative Agreement 80NSSC20K1358. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center.</p>
Cherri - Accurate detection of functional RNA-RNA interactions sites
<p><strong>CheRRI</strong> - Pipeline for the Identification of putative RNA-RNA interaction sites.</p> <p> </p> <p>This repository contains all CheRRI's models computed and mentioned in the content.txt, listing data and their descriptions. All models can be used to classify interaction sites in CheRRI's eval mode.</p> <p> </p> <p>The source code for CheRRI is avalbile on <a href="https://github.com/BackofenLab/Cherri#install-cherri-conda-package">GitHub</a> and can be cited using this Software Heritage citation:</p> <ul> <li><span>Müller T, Mautner S, Videm P, Eggenhofer F, Raden M, Backofen R (2024) CheRRI - Accurate classification of the biological relevance of putative RNA-RNA interaction sites (Version 0.8). [Computer software]. Software Heritage, <a href="https://archive.softwareheritage.org/swh:1:snp:ebac091117f9c46fb5f0fedd3ef23ec2905ced6c;origin=https://github.com/BackofenLab/Cherri">https://archive.softwareheritage.org/swh:1:snp:ebac091117f9c46fb5f0fedd3ef23ec2905ced6c;origin=https://github.com/BackofenLab/Cherri</a></span></li> </ul> <div> <div> <div> <p>The pipeline contains Machine Learning segments which were annotated using DOME:</p> </div> </div> </div> <ul> <li><span><a href="https://dome.ds-wizard.org/projects/74d0e01c-6374-41e9-93b8-2889d6a8fe25">https://dome.ds-wizard.org/projects/74d0e01c-6374-41e9-93b8-2889d6a8fe25</a></span></li> </ul>
The data for "Accurate Infrared Line Lists for 20 Isotopologues of Carbon Disulfide (CS2) at Room Temperature"
<p>[<strong>Updates on 2025-03-02</strong>: energy levels and line lists of CS2 323 and 333 isotopologues are corrected; energy levels of 224, 223, and 232 isotopologues are extended to 0.1 au (ZPE included); partition function (Q) of first 4 isotopologues by direct summation up to 4000 K; number of 323 and 333 iso lines in natural line list are updated; natural line lists are updated]</p> <p>The paper was published online at <a href="https://iopscience.iop.org/article/10.3847/1538-4365/ad3809">ApJS</a> with open access to public, DOI: 10.3847/1538-4365/ad3809</p> <p>First-generation data product and IR line lists for Carbon Disulfide (CS2), including an isotopologue-independent <em>ab initio</em> PES of Carbon Disulfide refined with selected HITRAN energy levels below 7000 cm-1, an <em>ab initio </em>DMS fitted with CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles computed up to 20,000 cm-1 above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 20 individual isotopologues of 12/13C and 32/33/34/36S, denoted Ames-296K, and a "natural" CS2 list with intensities scaled by their terrestrial abundances. This project is funded by NASA Grant 18-2XRP18_2-0046 through NASA/SETI Institute Co-operative Agreement 80NSSC19M0121. See https://huang.seti.org/CS2/cs2.html for data format and abundance information. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center. The line profile parameters and room temperature simulations are supported through 80NSSC20K1596.</p> <p><strong>List of Files</strong>, supplement to article " Accurate IR Line Lists for CS2 and Isotopologues at Room Temperature"</p> <ol> <li>Ames-1.PES.zip: Ames-0 and Ames-1 PES subroutine & coefficient files;<br>PES.refinement.files.zip: PES refinement related files including reference energy level list and refinement output.</li> <li><em>J</em>=0-200 energy level lists of 12C32S2 and 19 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 20 compressed .tgz (or .xz) files, and partition function of 222, 224, 223, and 232 isotopologues.</li> <li>Ames-1.DMS.zip: Ames-1 DMS subroutine & coefficient files, and <em>ab initio</em> data;</li> <li>cs2.xxx.Ames-1.296K.1E-31.dat.tgz (or .xz) : 20 files, "xxx" is the S-C-S isotope mass unit number. These are the Ames-296K IR line lists for 12C32S2 and 19 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES;</li> <li>cs2.20iso.Ames.natural.296K.1E-31.10Kcm-1.dat.updated.tgz: A "natural" Ames-296K IR line list for CS2, including 10,018,977 transitions from all 20 isotopologues with their 296K intensities scaled by terrestrial abundances, covering the range of 0 - 10,000 cm-1. Computed on the Ames-1 PES and DMS.</li> <li>cs2.222.A+I.296K.ames+heff.natural.tgz: A(mes)+I(AO).296K line list for the main isotopologue 222, with terrestrial abundance. Ames-296K intensity prediction is combined with the more accurate energy levels (and line positions) from Effective Hamiltonian model.</li> <li>cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.v5.xz: the Ames "natural" line list for minor isotopologues #2 - #20, in which the energy levels of 224, 223 and 232 are replaced with reliable values in HITRAN2020. Therefore, the final composite line list = 6) + 7)</li> <li>Heff.and.HITRAN.energy.level.matches.and.line.list.update.zip: the short FORTRAN programs for energy level matches between Ames-1 PES levels and Heff model levels, and the subroutines to use Heff and HITRAN energy levels and line positions. Lists of matched Ames vs HITRAN/H_eff levels are also included.</li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, <a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a></li> <li>a Python program to generate line-broadening parameters for rovibrational CS2 molecule</li> <li>CS2 cross-section data of PNNL, HITRAN and Ames line lists. </li> </ol> <p><strong> # Iso #Lines #in"natural" abundance </strong><br> 1 222 1,903,882 1,856,648 0.892811 <br> 2 224 3,983,009 2,159,579 0.0792103 <br> 3 223 3,745,299 1,328,631 0.0140944 <br> 4 232 1,925,377 658,645 0.100306 <br> 5 424 1,940,490 439,254 1.207E-3 <br> 6 234 4,211,645 698,654 8.151E-4 <br> 7 324 3,671,708 589,323 6.510E-4 <br> 8 226 4,155,423 558,540 3.566E-4 <br> 9 233 3,918,753 410,542 1.439E-4 <br>10 323 1,937,950 290,799 5.142E-5 <br>11 434 2,080,912 138,209 1.692E-5 <br>12 426 3,852,415 223,268 1.976E-5 <br>13 334 4,062,765 172,858 6.773E-6 <br>14 236 4,742,198 158,941 4.630E-6 <br>15 326 4,113,292 137,128 3.075E-6 <br>16 333 1,988,991 80,862 6.803E-7 <br>17 436 4,434,008 58,478 1.361E-7 <br>18 626 1,986,823 21,692 3.572E-8 <br>19 336 4,613,173 32,681 3.528E-8 <br>20 636 2,194,332 4,245 4.28E-10 </p> <p><strong>Line List Data Format: </strong>(CS2 is the 53rd molecule in HITRAN, we use iso# from table below, e.g., 1 - 222; 2 - 224; ...; 10 - 323; ....; 20 - 636)</p> <ol> <li>in the original line list files: cs2.xxx.Ames-1.296K.1E-31.dat<br>iso wavenumber S(Ames) A21(Ames) E"(cm-1) <em>v1v2l2v3' v1v2l2v3" JPS' #root' JPS" #root" J' J" e/f</em>_symmetry<br> 2 6.165375 1.492856E-30 4.851961E-12 876.91172 0 2 2 0 0 2 2 0 29 1 2 4 28 2 2 4 29 28 e e</li> <li>in cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.v5, original Ames-1 line position and the difference = Heff - Ames are appended to the end of each line of iso #2 (224), iso #3 (223), and iso #4 (232). </li> <li>in cs2.222.AI-296K.ames+heff.natural.dat.v2, two integers are added to each line to keep the record for the number of cycles after which a match (or no match) was made for upper and lower levels, "0-41" for "matched", '99' for "not matched", "-1" for out of range, i.e. > 9000 cm-1. The differences between the original Ames and corrected/replaced transition wavenumber, E', and E" are also appended at the end. The relation is wv/E'/E" (Heff) + diff = wv/E'/E" (Ames). For example, in the transition below, E''(Ames) = 3445.4018+0.7865 = 3446.1883 cm-1. <br><em> 1 36.666580 1.538246E-31 2.306988E-07 3445.40177 0 4 2 1 1 6 2 0 57 1 2 31 58 2 2 34 57 58 e e 3 3 -0.7207 0.0658 0.7865</em></li> </ol> <p> </p>
Supplementary data: Accurate large-scale simulations of siliceous zeolites by neural network potentials
<p><strong>Content</strong></p> <p><em>1. Zeolite databases</em></p> <ul> <li>Deem database containing 331170 hypothetical zeolite frameworks [Deem09, Pophale11] geometrically optimized at the NNPscan level (note, the first row of the database is alpha-quartz): "DEEM_NNPscan.db"</li> <li>Database of 236 exiting zeolite frameworks of the <a href="http://www.iza-structure.org/databases/">International Zeolite Association (IZA) </a>optimized at the NNPscan level: "IZA_NNPscan.db"</li> <li>Both databases are <a href="https://wiki.fysik.dtu.dk/ase/ase/db/db.html">ASE SQLite database files</a> of the <a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment</a> containing the ASE <a href="https://wiki.fysik.dtu.dk/ase/ase/atoms.html">Atoms objects</a> with energies and forces (NNPscan level); readable with ASE's <a href="https://wiki.fysik.dtu.dk/ase/ase/io/io.html">I/O module</a></li> <li>Additionally, relevant quantities can be extracted with, e.g., the following queries (further information: ase db --help):</li> </ul> <pre><code class="language-bash">ase db DEEM_NNPscan.db -c id,formula,natoms,volume,mass,density,energy_per_tsite,n_tsites,relative_energy # Output id|formula|natoms| volume| mass|density|energy_per_tsite|n_tsites|relative_energy 1|O6Si3 | 9|111.161|180.249| 26.988| -31.796| 3| 0.000 2|O16Si8 | 24|433.858|480.664| 18.439| -31.638| 8| 15.265 3|O16Si8 | 24|421.114|480.664| 18.997| -31.596| 8| 19.359 4|O16Si8 | 24|426.557|480.664| 18.755| -31.614| 8| 17.613 5|O16Si8 | 24|412.410|480.664| 19.398| -31.613| 8| 17.677 6|O16Si8 | 24|393.544|480.664| 20.328| -31.594| 8| 19.546 7|O16Si8 | 24|422.400|480.664| 18.939| -31.657| 8| 13.476 8|O16Si8 | 24|394.405|480.664| 20.284| -31.581| 8| 20.797 9|O12Si6 | 18|265.201|360.498| 22.624| -31.611| 6| 17.868 10|O16Si8 | 24|357.047|480.664| 22.406| -31.581| 8| 20.785 11|O16Si8 | 24|434.894|480.664| 18.395| -31.621| 8| 16.911 12|O16Si8 | 24|384.158|480.664| 20.825| -31.657| 8| 13.448 13|O12Si6 | 18|258.977|360.498| 23.168| -31.679| 6| 11.278 14|O16Si8 | 24|466.429|480.664| 17.152| -31.593| 8| 19.588 15|O16Si8 | 24|423.469|480.664| 18.892| -31.639| 8| 15.179 16|O16Si8 | 24|450.716|480.664| 17.750| -31.628| 8| 16.219 17|O16Si8 | 24|331.528|480.664| 24.131| -31.642| 8| 14.857 18|O16Si8 | 24|458.573|480.664| 17.445| -31.635| 8| 15.572 19|O16Si8 | 24|359.298|480.664| 22.266| -31.655| 8| 13.636 20|O16Si8 | 24|464.264|480.664| 17.232| -31.612| 8| 17.750 Rows: 331171 (showing first 20) Keys: density, energy_per_tsite, n_tsites, relative_energy ase db IZA_NNPscan.db -c id,formula,natoms,volume,mass,density,energy_per_tsite,n_tsites,relative_energy,iza_code # Output id|formula |natoms| volume| mass|density|energy_per_tsite|n_tsites|relative_energy|iza_code 1|O16Si8 | 24| 435.488| 480.664| 18.370| -31.676| 8| 11.594|ABW 2|O32Si16 | 48| 961.419| 961.328| 16.642| -31.645| 16| 14.612|ACO 3|O96Si48 | 144|3154.579|2883.984| 15.216| -31.664| 48| 12.810|AEI 4|O80Si40 | 120|2102.921|2403.320| 19.021| -31.703| 40| 9.021|AEL 5|O96Si48 | 144|2417.286|2883.984| 19.857| -31.666| 48| 12.586|AEN 6|O144Si72| 216|4075.300|4325.976| 17.667| -31.674| 72| 11.831|AET 7|O96Si48 | 144|2786.810|2883.984| 17.224| -31.675| 48| 11.716|AFG 8|O48Si24 | 72|1400.247|1441.992| 17.140| -31.690| 24| 10.268|AFI 9|O64Si32 | 96|1764.823|1922.656| 18.132| -31.653| 32| 13.809|AFN 10|O80Si40 | 120|2080.330|2403.320| 19.228| -31.707| 40| 8.632|AFO 11|O64Si32 | 96|2097.384|1922.656| 15.257| -31.655| 32| 13.622|AFR 12|O112Si56| 168|3820.116|3364.648| 14.659| -31.650| 56| 14.150|AFS 13|O144Si72| 216|4732.720|4325.976| 15.213| -31.664| 72| 12.793|AFT 14|O60Si30 | 90|1897.074|1802.490| 15.814| -31.659| 30| 13.268|AFV 15|O96Si48 | 144|3154.885|2883.984| 15.214| -31.664| 48| 12.776|AFX 16|O32Si16 | 48|1137.335| 961.328| 14.068| -31.591| 16| 19.790|AFY 17|O48Si24 | 72|1283.812|1441.992| 18.694| -31.620| 24| 17.034|AHT 18|O96Si48 | 144|2479.287|2883.984| 19.360| -31.681| 48| 11.155|ANA 19|O64Si32 | 96|1797.086|1922.656| 17.807| -31.662| 32| 12.924|APC 20|O64Si32 | 96|1751.393|1922.656| 18.271| -31.678| 32| 11.422|APD Rows: 236 (showing first 20) Keys: density, energy_per_tsite, iza_code, n_tsites, relative_energy # Filtering of the database, e.g., for structures with relative energies < 10 kJ/(mol Si) ase db IZA_NNPscan.db relative_energy\<10 -c density,energy_per_tsite,n_tsites,relative_energy,iza_code # Output density|energy_per_tsite|n_tsites|relative_energy|iza_code 19.021| -31.703| 40| 9.021|AEL 19.228| -31.707| 40| 8.632|AFO 19.385| -31.695| 24| 9.802|ATV 18.778| -31.702| 34| 9.061|DOH 19.570| -31.693| 24| 9.959|EWO 18.401| -31.698| 32| 9.451|GON 18.551| -31.695| 112| 9.807|IHW 17.778| -31.693| 288| 9.972|IMF 19.154| -31.695| 6| 9.762|JBW 18.187| -31.695| 96| 9.734|MFI 19.278| -31.709| 48| 8.443|MRE 18.035| -31.698| 90| 9.481|MSO 20.417| -31.724| 44| 7.003|MTF 19.227| -31.704| 136| 8.898|MTN 18.542| -31.693| 28| 9.966|MTW 19.137| -31.695| 60| 9.798|PCR 20.037| -31.709| 144| 8.464|PSI 18.843| -31.703| 64| 9.004|SAF 18.371| -31.703| 112| 8.975|STO 19.894| -31.706| 17| 8.671|VET Rows: 20 (showing first 20) Keys: density, energy_per_tsite, iza_code, n_tsites, relative_energy</code></pre> <ul> <li>The quantities shown above are available with the keys (besides standard ASE database keys):</li> </ul> <table> <thead> <tr> <th scope="col">Key</th> <th scope="col">Quantity</th> <th scope="col">Unit</th> </tr> </thead> <tbody> <tr> <td>id</td> <td>Identifier</td> <td> </td> </tr> <tr> <td>formula</td> <td>Chemical formula of the unit cell</td> <td> </td> </tr> <tr> <td>natoms</td> <td>Number of atoms</td> <td> </td> </tr> <tr> <td>volume</td> <td>Unti cell volume</td> <td>Å<sup>3</sup></td> </tr> <tr> <td>mass</td> <td>Atomic mass of the unit cell</td> <td>amu</td> </tr> <tr> <td>density</td> <td>Framework density</td> <td>Si/nm<sup>3</sup></td> </tr> <tr> <td>energy_per_tsite</td> <td>NNPscan energy</td> <td>eV</td> </tr> <tr> <td>n_tsites</td> <td>Number of T-sites</td> <td> </td> </tr> <tr> <td>relative_energy</td> <td>Energy with respect to quartz</td> <td>kJ/(mol Si)</td> </tr> <tr> <td>iza_code</td> <td>only for 'IZA_NNPscan.db'</td> <td> </td> </tr> </tbody> </table> <ul> <li> Comma separated csv files for the quantities listed above: "DEEM_NNPscan.csv" and "IZA_NNPscan.csv"</li> </ul> <p><em>2. Neural network potentials (NNP) for silica</em></p> <ul> <li>SchNet [Schütt18,Schütt19] NNP files trained on DFT data at the PBE+D3 (NNPpbe) and SCAN+D3 level (NNPscan)</li> <li>Simulations can be performed using <a href="https://schnetpack.readthedocs.io/en/stable/getstarted/getstarted.html#references">SchNetPack</a> with its ASE calculator</li> <li>This example shows a simple single-point calculation</li> </ul> <pre><code class="language-python">import ase.io import torch from schnetpack.interfaces import SpkCalculator from schnetpack.environment import AseEnvironmentProvider # check if GPU(s) are available if torch.cuda.is_available(): device = "cuda" else: device = "cpu" # load the NNP model model = torch.load('SiOscan1', map_location=device) # read some structure atoms = ase.io.read( ... ) # define SchNetPack calculator calc = SpkCalculator(model=model, device=device, energy='energy', forces='forces', environment_provider=AseEnvironmentProvider(6.) ) # attach calculator to atoms object atoms.set_calculator(calc) # perform simulations, e.g., single-point calculation energy = atoms.get_potential_energy() print(energy)</code></pre> <p><em>3. Test set used for accuracy evaluation (ASE database: test_set_NNPscan.db)</em></p>
Graphic Illustration of Kendra Phelp's Talk: A harmonized taxonomic resource is critical for accurately interpreting host-pathogen interactions
<p><a href="https://lib.ku.edu/people/courtney-foat" target="_blank" rel="noopener">Courtney Foat</a>, Advisor for Strategic Initiatives & Organizational Engagement at the University of Kansas, graphically recorded this invited talk by Kendra Phelps at an NSF-supported Workshop: Digital Collections Data and Tracking Disease.</p>
AGO2 localises to cytokinetic protrusions in a p38 dependent manner and is needed for accurate cell division.
<p>Argonaute 2 (AGO2) is an indispensable component of the RNA-induced silencing complex, operating at the transcriptional or posttranscriptional level. It is compartmentalized into structures such as GW- and P-bodies, stress granules and adherens junctions as well as the midbody. Here we show using immunofluorescence, image- and bioinformatic analysis and cytogenetics that AGO2 also resides in membrane protrusions such as open- and close-ended tubes. The latter are cytokinetic bridges where AGO2 colocalizes at the midbody-arms with cytoskeletal components such as α-Τubulin and Aurora B and various kinases. AGO2, phosphorylated on serine 387 is located together with Dicer at the midbody ring in a manner dependent on p38 MAPK activity. We further show that AGO2 is stress sensitive and important to ensure the proper chromosome segregation and cytokinetic fidelity. We suggest that AGO2 is part of a regulatory mechanism triggered by cytokinetic stress to generate the appropriate micro-environment for local transcript homeostasis.</p> <p><br> Statement: AGO2 resides in open-ended tunneling nanotubes and close-ended cytokinetic bridges. At the latter location AGO2 colocalises with cell division components and the authors show that AGO2 deregulation impairs cell division fidelity.</p>
Data to "The olfactory network of larval Xenopus laevis regenerates accurately after olfactory nerve transection"
<p>This record contains analysis scripts (written in Matlab) as well as raw and processed data to reproduce the results shown in:</p> <p>Hawkins S. J., Gärtner Y., Offner T., Weiss L., Maiello G., Hassenklöver T., and Manzini I. (under review) The olfactory network of larval <em>Xenopus laevis</em> regenerates accurately after olfactory nerve transection. </p>
Efficient and accurate framework for genome-wide gene-environment interaction analysis in large-scale biobanks
<p>Gene-environment interaction (GxE) analysis elucidates the interplay between genetic predispositions and environmental influences, offering significant potential for precision medicine. With the increasing use of electronic health records (EHR) linked to genetic data in large-scale biobanks, genome-wide association studies (GWAS) have expanded to encompass complex traits with intricate structures, such as time-to-event and ordinal categorical traits. Although these complex traits convey more phenotypic information, most existing scalable genome-wide GxE analysis approaches only focus on quantitative or binary traits. In this work, we propose a scalable and accurate analysis framework, SPAGxE<sub>CCT</sub>, that is applicable to a wide variety of trait types. We extend SPAGxE to SPAGxE+, which can account for sample relatedness. In addition, we extend SPAGxE<sub>CCT</sub> to SPAGxEmix<sub>CCT</sub>, which accounts for population stratification and is applicable to include individuals from multiple ancestries or admixed populations. We applied SPAGxE<sub>CCT</sub>, SPAGxE+, and SPAGxEmix<sub>CCT</sub> to analyze time-to-event traits in UK Biobank. For the SPAGxE<sub>CCT</sub> analyses, 281,149 White British individuals were included. For the SPAGxE+ analyses, 337,367 WB individuals with sample relatedness were included. For the SPAGxEmix<sub>CCT</sub> analyses, 338,044 individuals from all ancestries were included. SPAGxE<sub>CCT</sub>, SPAGxE+, and SPAGxEmix<sub>CCT</sub> are computationally efficient to analyze large datasets with hundreds of thousands of individuals, can accurately control type I error rates while remaining powerful to identify novel GxE findings.</p>
Generated Data for the Manuscript "Nonideality-Aware Training for Accurate and Robust Low-Power Memristive Neural Networks"
<p>The file contains data generated and referred to in the text and the figures of the manuscript.</p>
Accurately modeling biased random walks on weighted networks using node2vec+ - Additional data
<p>Human gene interaction network data used to reproduce gene classification experiments https://github.com/krishnanlab/node2vecplus_benchmarks</p>
Elliptical Alignment Holes Enabling Accurate Direct Assembly of Microchips to Standard Waveguide Flanges at sub-THz Frequencies - Dataset
<p>Current waveguide flange standards do not allow for the accurate fitting of microchips, due to the large mechanical tolerances of the flange alignment pins and the brittle nature of Silicon, requiring greatly oversized alignment holes on the chip to fit worst-case fabrication tolerances, resulting in unacceptably large misalignment error for sub-THz frequencies. This paper presents, for the first time, a new method for directly aligning micromachined Silicon chips to standard, i.e. unmodified, waveguide flanges with alignment accuracy significantly better than the waveguide-flange fabrication tolerances, through the combination of a tightly-fitting circular and an elliptical alignment hole on the chip. A Monte Carlo analysis predicts the reduction of the mechanical assembly margin by a factor of 5.5 compared to conventional circular holes, reducing the potential chip misalignment from 46 μm to 8.5 μm for a probability of fitting of 99.5%. For experimental verification, micromachined waveguide chips using either conventional (oversized) circular or the proposed elliptical alignment holes were fabricated and measured. A reduction in the standard deviation of the reflection coefficient by a factor of up to 20 was experimentally observed from a total of 200 measurements with random chip placement, exceeding the<br> expectations from the Monte Carlo analysis. To our knowledge, this paper presents the first solution for highly accurate assembly<br> of micromachined waveguide chips to standard waveguide flanges, requiring no custom flanges or other tailor-made split blocks.<br> </p>
Dataset for "A simple and accurate method to determine fluid-crystal phase boundaries from direct coexistence simulations"
<p>This is a dataset for the article "A simple and accurate method to determine fluid-crystal phase boundaries from direct coexistence simulations", available at https://arxiv.org/abs/2403.10891 (Full citation data will be added upon final publication of the article.)</p> <p>This package provides figure data and representative configuration files associated with the systems studied in the article above. Additionally, for the hard sphere system, this package includes direct coexistence data for all reported system sizes and crystal orientations.</p> <p> </p> <p> </p>
Data for "Optimization of decoder priors for accurate quantum error correction"
<p>Datasets of surface code and repetition code memory experiments executed on Google's Sycamore quantum processor. See README at the root of each zip archive for detailed description of each dataset.</p>
Fast and accurate large multiple sequence alignments with a root-to-leaf regressive method
<p>This dataset contains a GitHub repository containing all the data, analysis, Nextflow workflows and Jupyter notebooks to replicate the manuscript titled "Fast and accurate large multiple sequence alignments with a root-to-leaf regressive method".</p> <p>It also contains the Multiple Sequence Alignments (MSAs) generated and well as the main figures and tables from the manuscript.</p> <p>The repository is also available at GitHub (https://github.com/cbcrg/dpa-analysis) release `v1.2`.</p> <p>For details on how to use the regressive alignment algorithm, see the T-Coffee software suite (https://github.com/cbcrg/tcoffee).</p>
BaRTv1.0: an improved barley reference transcript dataset to determine accurate changes in the barley transcriptome using RNA-seq
<p>Background<br> Time consuming computational assembly and quantification of gene expression and splicing analysis from RNA-seq data vary considerably. Recent fast non-alignment tools such as Kallisto and Salmon overcome these problems, but these tools require a high quality, comprehensive reference transcripts dataset (RTD), which are rarely available in plants.</p> <p>Results<br> A high-quality, non-redundant barley gene RTD and database (Barley Reference Transcripts – BaRTv1.0) has been generated. BaRTv1.0, was constructed from a range of tissues, cultivars and abiotic treatments and transcripts assembled and aligned to the barley cv. Morex reference genome (Mascher et al., 2017). Full-length cDNAs from the barley variety Haruna nijo (Matsumoto et al., 2011) determined transcript coverage, and high-resolution RT-PCR validated alternatively spliced (AS) transcripts of 86 genes in five different organs and tissue. These methods were used as benchmarks to select an optimal barley RTD. BaRTv1.0-Quantification of Alternatively Spliced Isoforms (QUASI) was also made to overcome inaccurate quantification due to variation in 5’ and 3’ UTR ends of transcripts. BaRTv1.0-QUASI was used for accurate transcript quantification of RNA-seq data of five barley organs/tissues. This analysis identified 20,972 significant differentially expressed genes, 2,791 differentially alternatively spliced genes and 2,768 transcripts with differential transcript usage.</p> <p>Conclusion<br> A high confidence barley reference transcript dataset consisting of 60,444 genes with 177,240 transcripts has been generated. Compared to current barley transcripts, BaRTv1.0 transcripts are generally longer, have less fragmentation and improved gene models that are well supported by splice junction reads. Precise transcript quantification using BaRTv1.0 allows routine analysis of gene expression and AS.</p>
Ubuntu One multi-cloud object storage trace sublement to "SkyPIE: A Fast & Accurate Oracle for Object Placement"
<p>These are the workload traces of Ubuntu one used in the evaluation of "SkyPIE: A Fast & Accurate Oracle for Object Placement".</p> <p>These traces derive diverse multi-cloud access pattern on object stores from the trace published in "Dissecting UbuntuOne: Autopsy of a Global-Scale Personal Cloud Back-End." The derivation is described in the SkyPIE paper.</p> <p>The traces are stored in Parquet file format, hence can be read with a Parquet reader such as the one included in Pandas. The file names specify the number of regions issuing accesses and the percentage of accesses to object that originate from regions other than the home region, see the publication.</p>
Integration of expression datasets to identify biomarkers for accurate Gleason scoring in Prostate Cancer -- Supplementary data
<p>This dataset contains expression data from multiple sources used to identify biomarker candidates for prostate cancer aggressiveness. The data includes transcriptional expression levels, patient metadata, and other relevant features utilized in our machine-learning models. The training dataset was extracted from the repository described at Matos-Filipe, et al. (2022) [1].</p> <p>Raw ML metrics from models gaussian Naïve Bayes classifiers using this dataset are available in </p> <p> </p> <p>[1] <span><span><span>Matos-Filipe, P, et al. "</span></span></span>The usage of transcriptomics datasets as sources of Real-World Data for clinical trialling". <span>bioRxiv (</span><span>2022). </span><span><span>doi:</span> https://doi.org/10.1101/2022.11.10.515995</span></p>
Literature Curated PPIs from "Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay"
<p>This dataset includes the literature curated protein-protein interactions supporting the manuscript titled 'Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay'.</p>
Raw NanoLuc and NanoBiT Data from "Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay"
<p>This dataset includes raw NanoLuc and NanoBiT data supporting the manuscript titled 'Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay'.</p>
Analyzed NanoBiT Data from "Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay"
<p>This dataset includes analyzed NanoBiT data supporting the manuscript titled 'Accurate and Sensitive Interactome Profiling Using a Quantitative Protein-Fragment Complementation Assay'.</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.