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8 search results found

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

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

Allegro ⭐ 169

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

Universal extensible molecular simulation engine

Real time molecular dynamics in the browser using LAMMPS

Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

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