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Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

Semiempirical Extended Tight-Binding Program Package

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

CREST - A program for the automated exploration of low-energy molecular chemical space.

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Universal extensible molecular simulation engine

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Ringsstatisticsmatter.jl ⭐ 5

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

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