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

Data used in the paper "Transferring Chemical and Energetic Knowledge Between Molecular Systems With Machine Learning."

The following is a description of each file:

- ala_dipep_full.zip contains the JSON files for alanine dipeptide

- ala_dipep_full.txt contains the free energy values for alanine dipeptide

- trialanine.zip contains the JSON files for trialanine

- trialanine.txt contains the free energy values for trialanine

- decaalanine.zip contains the JSON files for decaalanine, broken into groups

Each JSON file contains the following properties:

- atom_types: describing the short strings used for various types of atoms via their mass and radius.

- atoms: describing each individual atom, with their type via the short string in atom_types, their partial charge, and coordinates.

- angles: describing the angles formed between three atoms, their atom indices, as well as their angular value.

- dihedrals: describing the dihedrals formed between four atoms, their atom indices, as well as their dihedral value.

- bonds: describing the existence of pairwise bonds between atoms via a binary number.

- van_der_waals: describing the van der Waals forces between pairs of atoms.

- coulomb: describing the Coulomb forces between pairs of atoms.