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URL: https://github.com/topics/force-fields

⇱ force-fields · GitHub Topics · GitHub

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force-fields

Here are 46 public repositories matching this topic...

mir-group / nequip

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

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

Updated
Python

mir-group / allegro

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

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

Updated
Python

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium

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Python

CederGroupHub / chgnet

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

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

Updated
Python

atomicarchitects / equiformer_v2

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

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

Updated
Python

jewettaij / moltemplate

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

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

Updated
Python

AspirinCode / awesome-AI4MolConformation-MD

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

flow molecular-dynamics openmm transformer gan vae gromacs amber ppi active-learning lstm-neural-networks force-fields gnns enzymes llm neural-network-potentials proteinconformations

Updated

atomicarchitects / equiformer

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

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

Updated
Python

ACEsuit / mace-foundations

MACE foundation models (MP, OMAT, mh-1)

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

Updated
Shell

TinkerTools / tinker

Tinker: Software Tools for Molecular Design

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

Updated
Fortran

thorben-frank / mlff

Build neural networks for machine learning force fields with JAX

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

Updated
Python

vldgroup / graph-pes

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

machine-learning framework deep-learning chemistry force-fields

Updated
Python

uf3 / uf3

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

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

Updated
Python

TinkerTools / tinker-gpu

Tinker-GPU: Next Generation of Tinker with GPU Support

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

Updated
C++

rajeshrinet / pystokes

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

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

Updated
Cython

atomicarchitects / DeNS

[TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

molecular-dynamics computational-chemistry drug-discovery denoising-autoencoders force-fields geometric-deep-learning graph-neural-networks self-supervised-learning e3nn equivariant-graph-neural-network

Updated
Python

openkim / kliff

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

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

Updated
Python

apax-hub / apax

A flexible and performant framework for training machine learning potentials.

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

Updated
Python

ltalirz / atomistic-software

Tracking citations of atomistic simulation engines

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

Updated
JavaScript

ericchansen / q2mm

Quantum to Molecular Mechanics (Q2MM)

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

Updated
Python

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