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33

142

apache-2.0

6

Molecular Orbital PACkage

quantum-chemistry electronic-structure semiempirical-methods molecular-orbital-theory

Created 2019-03-25

1,037 commits to main branch, last one 23 days ago

17

118

mit

5

A collection of Nerual Network Models for chemistry

dft qm-mm charge models chemistry deep-learning neural-networks semiempirical-methods computational-chemistry machine-learning-molecular-force-field machine-learning-density-functional-theory

Created 2022-05-23

252 commits to main branch, last one 3 days ago

48

51

gpl-3.0

10

This repository has no description...

library quantum dynamics utilities nonadiabatic do-it-yourself atomic-orbitals object-oriented quantum-chemistry molecular-dynamics electronic-structure semiempirical-methods methodology-development

Created 2017-08-24

2,080 commits to master branch, last one 4 months ago