modelforge curated dataset: tmQM

<h1>Curated tmQM Dataset:</h1> <h2>Full dataset, version "full_dataset_v1":</h2> <p>This provides a curated hdf5 file for the tmQM dataset (release 13Aug2024) designed to be compatible with&nbsp;<a href="https://github.com/choderalab/modelforge">modelforge</a>, an infrastructure to implement and train NNPs.&nbsp; This datafile includes 108541 unique molecules. Note, only a single configuration per unique molecule is provided.&nbsp; </p> <p>Change from full_dataset_v0: fixed minor labeling bug and scaling issue in the scaled version of the computed dipole moment.</p> <p>When applicable, the units of properties are provided in the datafile,&nbsp; encoded as strings compatible with the <a href="https://github.com/openforcefield/openff-units/">openff-units</a> package.&nbsp; For more information about the structure of the data file, please see the following:</p> <ul> <li><a href="https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module">https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module</a></li> </ul> <p>This curated dataset was generated using the modelforge software at commit &lt;add commit&gt;:</p> <ul> <li>Link to the source code at this commit: &lt;add commit&gt;</li> <li>Link to the script file used to generate the dataset: &lt;add commit&gt;</li> </ul>