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.