Projects in Awesome Lists tagged with force-fields
A curated list of projects in awesome lists tagged with force-fields .
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: 04 May 2025
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: 16 May 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: 27 Mar 2025
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: 04 May 2025
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: 04 May 2025
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/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: 04 May 2025
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: 01 Dec 2024
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/ricalessandri/polyp3ht
Polymerize Atomistic P3HT
atomistic force-fields molecular-dynamics polymers
Last synced: 13 Mar 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: 18 Feb 2025
https://github.com/claudiozeni/raffy
Ridge-regression Atomistic Force Fields in PYthon
force-fields machine-learning molecular-dynamics
Last synced: 24 Feb 2025
