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deepmodeling / dpgen2

Forked from dptech-corp/dpgen2

2nd generation of the Deep Potential GENerator

Python 31 22 Updated Jul 9, 2024

theorychemyang / pyscf

Forked from pyscf/pyscf

Python module for quantum chemistry

Python 2 8 Updated Jun 13, 2024

snurr-group / pacmof

Forked from arung-northwestern/pacmof

PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.

Python 12 3 Updated Feb 21, 2024

cole-group / QUBEKit

Forked from qubekit/QUBEKit

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python 12 5 Updated Jun 23, 2020