force-fields
There are 40 repositories under force-fields topic.
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
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
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
jewettaij/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
atomicarchitects/equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
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
TinkerTools/tinker
Tinker: Software Tools for Molecular Design
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, Matpes)
thorben-frank/mlff
Build neural networks for machine learning force fields with JAX
jla-gardner/graph-pes
train and use graph-based ML models of potential energy surfaces
uf3/uf3
UF3: a python library for generating ultra-fast interatomic potentials
TinkerTools/tinker-gpu
Tinker-GPU: Next Generation of Tinker with GPU Support
rajeshrinet/pystokes
PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes
atomicarchitects/DeNS
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
openkim/kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
apax-hub/apax
A flexible and performant framework for training machine learning potentials.
ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
ericchansen/q2mm
Quantum to Molecular Mechanics (Q2MM)
lipelopesoliveira/ForceFields
A repository to hold forcefields for molecular mechanics calculations with RASPA
teddykoker/nequip-eqx
JAX implementation of the NequIP neural network interatomic potential
GMPavanLab/SwarmCGM
Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (bottom-up) and experimental data (top-down)
wengroup/camp
Cartesian Atomic Moment Potentials -- CAMP
LarsSchaaf/Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
wengroup/camp_run
Cartesian Atomic Moment Potentials -- CAMP
ghutchis/conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
openforcefield/yammbs
Internal tool for benchmarking force fields
seixasgroup/carcara
Towards Explainable, Scalable, and Accurate Machine-Learning Interatomic Potentials
Augus1999/torch_CMRET
Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
jewettaij/emoltemplate
A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
mvanvleet/p2p-fitting
Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
ricalessandri/PolyP3HT
Polymerize Atomistic P3HT
ryanmrichard/ForceManII
MM code for QM people
davidjtoomer/meta-learn-force-fields
Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
nlesc-nano/MATCH
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program