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Eipgen
Neural-Network-Models-for-Chemistry Eipgen
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 4 days ago
RagnarB83
ash RagnarB83
16
67
gpl-2.0
3
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
mm qm dft qm-mm python quantum multiscale
Created 2020-01-22
6,133 commits to master branch, last one about a month ago