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

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

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DOI10.5281/zenodo.7299776Zenodo7299776MaRDI QIDQ6705104

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 7 November 2022

Copyright license: No records found.



Description

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 fortrialanine -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 thevan der Waals forces between pairs of atoms. - coulomb: describing theCoulomb forces between pairs of atoms.






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