https://github.com/mir-group/nequip

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

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 12 Jan 2026

https://github.com/mir-group/allegro

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

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 21 Jul 2025

https://github.com/jewettaij/moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

amber coarse-grained-molecular-dynamics force-fields lammps lammps-data lammps-script-creator lammps-tool molecular-dynamics molecule-builder molecule-editor open-science opls

Last synced: 21 Oct 2025

https://github.com/CederGroupHub/chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning

Last synced: 04 May 2025

https://github.com/atomicarchitects/equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 17 Jan 2026

https://github.com/atomicarchitects/equiformer

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 17 Jan 2026

https://github.com/tinkertools/tinker

Tinker: Software Tools for Molecular Design

biomolecular-simulation force-fields molecular-dynamics molecular-mechanics molecular-modeling

Last synced: 26 Jan 2026

https://github.com/vldgroup/graph-pes

train and use graph-based ML models of potential energy surfaces

chemistry deep-learning force-fields framework machine-learning

Last synced: 22 Jan 2026

https://github.com/thorben-frank/mlff

Build neural networks for machine learning force fields with JAX

deep-learning force-fields machine-learning molecular-dynamics

Last synced: 04 May 2025

https://github.com/ACEsuit/mace-foundations

MACE-MP models

chemistry force-fields foundation-models machine-learning materials-informatics materials-science molecular-dynamics

Last synced: 29 Mar 2025

https://github.com/uf3/uf3

UF3: a python library for generating ultra-fast interatomic potentials

force-fields interatomic-potentials machine-learning materials-science molecular-dynamics

Last synced: 04 May 2025

https://github.com/rajeshrinet/pystokes

PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes

active-colloids active-particles autophoretic-suspensions colloids crystallization cython force-fields hydrodynamic-interactions phase-separation phoretic-interactions pystokes python stokes-flow stokesian-hydrodynamics traction

Last synced: 05 Apr 2025

https://github.com/openkim/kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

force-fields interatomic-potentials kim machine-learning materials-modelling molecular-dynamics

Last synced: 22 Feb 2026

https://github.com/apax-hub/apax

A flexible and performant framework for training machine learning potentials.

computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry

Last synced: 23 Feb 2026

https://github.com/ericchansen/q2mm

Quantum to Molecular Mechanics (Q2MM)

force-field-optimization force-fields molecular-mechanics optimal-parameters quantum schrodinger

Last synced: 01 Apr 2026

https://github.com/ltalirz/atomistic-software

Tracking citations of atomistic simulation engines

atomistic-simulation-engine atomistic-simulations density-functional-theory electronic-structure force-fields molecular-dynamics quantum-chemistry quantum-monte-carlo tight-binding

Last synced: 13 Apr 2025

https://github.com/openforcefield/yammbs

Internal tool for benchmarking force fields

force-fields molecular-modeling

Last synced: 16 Jan 2026

https://github.com/ghutchis/conformer-scoring

Data and scripts relevant to an evaluation of force field methods for conformer scoring

chemistry conformer-scoring dft force-fields molecules pm7

Last synced: 25 Jul 2025

https://github.com/seixasgroup/carcara

artificial-intelligence chemistry force-fields graph-neural-networks interatomic-potentials machine-learning materials-science neural-networks physics python

Last synced: 14 Jan 2026

https://github.com/augus1999/torch_cmret

Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.

chemistry force-fields machine-learning pytorch transformer

Last synced: 09 Apr 2025

https://github.com/cjowen1/catomistic

Flexible python code to accelerate the application of foundation force fields for their use in surface science and catalysis.

force-fields machine-learning surface-science

Last synced: 20 Aug 2025

https://github.com/ricalessandri/polyp3ht

Polymerize Atomistic P3HT

atomistic force-fields molecular-dynamics polymers

Last synced: 13 Mar 2025

https://github.com/claudiozeni/raffy

Ridge-regression Atomistic Force Fields in PYthon

force-fields machine-learning molecular-dynamics

Last synced: 24 Feb 2025

https://github.com/nlesc-nano/match

An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program

atom-typing chemistry force-fields molecular-graph parameterization partial-charges perl

Last synced: 15 Oct 2025