force-fields

There are 0 repository under force-fields topic.

nequip
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
Language:Python 817
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
Language:Python 438
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 force-fields openmm amber chemical-environment-perception smirnoff-force-field molecular-mechanics nsf-grant-che-1738979 open-force-field-consortium forcefield forcefield-parameterization
Language:Python 366
chgnet
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
Language:Python 343
jewettaij / moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
molecule-builder lammps molecular-dynamics force-fields coarse-grained-molecular-dynamics molecule-editor opls amber open-science lammps-data lammps-tool lammps-script-creator
Language:Python 303
atomicarchitects / equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 300
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
gan lstm-neural-networks molecular-dynamics transformer vae proteinconformations ppi active-learning flow gnns amber gromacs llm openmm enzymes force-fields neural-network-potentials
259
atomicarchitects / equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 259
ACEsuit / mace-foundations
MACE foundation models (MP, OMAT, Matpes)
chemistry force-fields foundation-models machine-learning materials-informatics materials-science molecular-dynamics
Language:Shell 163
TinkerTools / tinker
Tinker: Software Tools for Molecular Design
molecular-dynamics molecular-mechanics force-fields biomolecular-simulation molecular-modeling
Language:Fortran 153
thorben-frank / mlff
Build neural networks for machine learning force fields with JAX
deep-learning force-fields machine-learning molecular-dynamics
Language:Python 125
jla-gardner / graph-pes
train and use graph-based ML models of potential energy surfaces
chemistry deep-learning force-fields framework machine-learning
Language:Python 111
uf3 / uf3
UF3: a python library for generating ultra-fast interatomic potentials
machine-learning materials-science interatomic-potentials force-fields molecular-dynamics
Language:Python 68
TinkerTools / tinker-gpu
Tinker-GPU: Next Generation of Tinker with GPU Support
molecular-dynamics molecular-mechanics force-fields biomolecular-simulation molecular-modeling gpu-computing
Language:C++ 55
rajeshrinet / pystokes
PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes
hydrodynamic-interactions phoretic-interactions force-fields stokesian-hydrodynamics active-particles colloids stokes-flow traction python cython phase-separation crystallization pystokes active-colloids autophoretic-suspensions
Language:Cython 48
openkim / kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
interatomic-potentials kim machine-learning force-fields materials-modelling molecular-dynamics
Language:Python 39
atomicarchitects / DeNS
[TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
computational-chemistry drug-discovery force-fields geometric-deep-learning graph-neural-networks molecular-dynamics self-supervised-learning denoising-autoencoders e3nn equivariant-graph-neural-network
Language:Python 38
apax
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
Language:Python 30
ltalirz / atomistic-software
Tracking citations of atomistic simulation engines
atomistic-simulations quantum-chemistry density-functional-theory force-fields tight-binding electronic-structure molecular-dynamics quantum-monte-carlo atomistic-simulation-engine
Language:JavaScript 26
ericchansen / q2mm
Quantum to Molecular Mechanics (Q2MM)
force-fields optimal-parameters force-field-optimization schrodinger quantum molecular-mechanics
Language:Python 22
lipelopesoliveira / ForceFields
A repository to hold forcefields for molecular mechanics calculations with RASPA
gcmc nanoporous-materials force-fields
Language:Makefile 16
teddykoker / nequip-eqx
JAX implementation of the NequIP neural network interatomic potential
deep-learning force-fields interatomic-potentials machine-learning molecular-dynamics
Language:Python 13
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)
molecular-modeling coarse-graining lipids optimization force-fields
Language:Python 10
roitberg-group / torchani-amber
Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.
amber ambertools atomistic-simulations energy-prediction force-fields machine-learning molecular-dynamics neural-network-potentials neural-networks pytorch
Language:Fortran 10
wengroup / camp
Cartesian Atomic Moment Potentials -- CAMP
ai4science equivariant-networks force-fields graph-neural-networks interatomic-potentials tensor-networks
Language:Python 10
LarsSchaaf / Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
force-fields machine-learning non-local dataset matrix-functions
6
openforcefield / yammbs
Internal tool for benchmarking force fields
force-fields molecular-modeling
Language:Jupyter Notebook 6
wengroup / camp_run
Cartesian Atomic Moment Potentials -- CAMP
force-fields graph-neural-networks interatomic-potentials tensor-networks ai4science equivariant-networks
Language:Python 5
ghutchis / conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
molecules conformer-scoring force-fields chemistry dft pm7
Language:Python 4
carcara
seixasgroup / carcara
Machine-Learning Interatomic Potentials
chemistry graph-neural-networks interatomic-potentials machine-learning materials-science physics artificial-intelligence force-fields neural-networks python
Language:Python 4
Augus1999 / torch_CMRET
(ARCHIVED) 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
Language:Python 3
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
Language:Python 1
jewettaij / emoltemplate
A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
molecule-builder espresso molecular-dynamics force-fields coarse-grained-molecular-dynamics
1
mvanvleet / p2p-fitting
Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
force-fields dispersion-model polarization
Language:Fortran 1
ricalessandri / PolyP3HT
Polymerize Atomistic P3HT
molecular-dynamics polymers atomistic force-fields
Language:Shell 1
ryanmrichard / ForceManII
MM code for QM people
force-fields qm-mm computational-chemistry quantum-chemistry molecular-mechanics quantum-mechanics
Language:C++ 1