Data for "Transferring Chemical and Energetic Knowledge Between Molecular Systems With Machine Learning"

<p>Data used in the paper &quot;Transferring Chemical and Energetic Knowledge Between Molecular Systems With Machine Learning.&quot;</p> <p>The following is a description of each file:</p> <p>-&nbsp;ala_dipep_full.zip contains the JSON files for alanine dipeptide</p> <p>-&nbsp;ala_dipep_full.txt contains the free energy values for alanine dipeptide</p> <p>-&nbsp;trialanine.zip contains the JSON files for trialanine</p> <p>-&nbsp;trialanine.txt contains the free energy values for&nbsp;trialanine</p> <p>-&nbsp;decaalanine.zip contains the JSON files for decaalanine, broken into groups</p> <p>&nbsp;</p> <p>Each JSON file contains the following properties:</p> <p>- atom_types: describing the short strings used for various types of atoms via their mass and radius.</p> <p>- atoms: describing each individual atom, with their type via the short string in atom_types, their partial charge, and coordinates.</p> <p>- angles: describing the angles formed between three atoms, their atom indices, as well as their angular value.</p> <p>-&nbsp;dihedrals: describing the dihedrals formed between four atoms, their atom indices, as well as their dihedral value.</p> <p>- bonds: describing the existence of pairwise bonds between atoms via a binary number.</p> <p>-&nbsp;van_der_waals: describing the&nbsp;van der Waals forces between pairs of atoms.</p> <p>- coulomb: describing the&nbsp;Coulomb forces between pairs of atoms.</p>