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lmmentel / ase-espresso

Forked from vossjo/ase-espresso

ase interface for Quantum Espresso

Python 21 15 Updated Feb 27, 2021

Camgur / MACE

Python 1 Updated Sep 25, 2024

ACEsuit / mace-mp

MACE-MP models

Shell 46 7 Updated Apr 28, 2024

mir-group / nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

Python 624 139 Updated Oct 25, 2024

dembart / BVlain

The Bond valence site energy calculator

Python 10 1 Updated Jul 31, 2024

theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python 45 19 Updated Nov 1, 2024

RodrigoAVargasHdz / CHEM-4PB3

Course nots for CHEM-4PB3 McMaster

Jupyter Notebook 10 1 Updated Apr 5, 2024

QC-Edu / IntroQM

Introduction to Quantum Mechanics for Chemists

HTML 30 4 Updated Apr 17, 2024