Topic: "force-fields"
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Language: Python - Size: 3.23 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 710 - Forks: 153
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Language: Python - Size: 208 KB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 387 - Forks: 53
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
Language: Python - Size: 218 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 339 - Forks: 97
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Language: Python - Size: 13.1 MB - Last synced at: 13 days ago - Pushed at: about 1 month ago - Stars: 294 - Forks: 77
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Language: Python - Size: 7.64 MB - Last synced at: 29 days ago - Pushed at: 2 months ago - Stars: 254 - Forks: 35
jewettaij/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Language: Python - Size: 20 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 248 - Forks: 97
atomicarchitects/equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Language: Python - Size: 3.95 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 226 - Forks: 43
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
Size: 5.58 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 173 - Forks: 16
TinkerTools/tinker
Tinker: Software Tools for Molecular Design
Language: Fortran - Size: 118 MB - Last synced at: 23 days ago - Pushed at: 24 days ago - Stars: 138 - Forks: 67
thorben-frank/mlff
Build neural networks for machine learning force fields with JAX
Language: Python - Size: 14.1 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 107 - Forks: 25
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, Matpes)
Language: Shell - Size: 37.1 KB - Last synced at: 5 days ago - Pushed at: 28 days ago - Stars: 96 - Forks: 10
uf3/uf3
UF3: a python library for generating ultra-fast interatomic potentials
Language: Python - Size: 15.9 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 55 - Forks: 20
rajeshrinet/pystokes
PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes
Language: Cython - Size: 54.2 MB - Last synced at: 3 days ago - Pushed at: 16 days ago - Stars: 47 - Forks: 17
TinkerTools/tinker9
Tinker9: Next Generation of Tinker with GPU Support
Language: C++ - Size: 38.4 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 47 - Forks: 25
openkim/kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Language: Python - Size: 5.78 MB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 35 - Forks: 21
atomicarchitects/DeNS
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Language: Python - Size: 11.4 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 31 - Forks: 2
ericchansen/q2mm
Quantum to Molecular Mechanics (Q2MM)
Language: Python - Size: 7.19 MB - Last synced at: 1 day ago - Pushed at: about 2 years ago - Stars: 22 - Forks: 29
apax-hub/apax
A flexible and performant framework for training machine learning potentials.
Language: Python - Size: 5.13 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 19 - Forks: 3
ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
Language: JavaScript - Size: 64.4 MB - Last synced at: 12 days ago - Pushed at: 24 days ago - Stars: 19 - Forks: 12
lipelopesoliveira/ForceFields
A repository to hold forcefields for molecular mechanics calculations with RASPA
Language: Makefile - Size: 131 KB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 13 - Forks: 4
openforcefield/yammbs
Internal tool for benchmarking force fields
Language: Jupyter Notebook - Size: 19 MB - Last synced at: 8 days ago - Pushed at: 9 days ago - Stars: 4 - Forks: 2
ghutchis/conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
Language: Python - Size: 25.4 MB - Last synced at: about 8 hours ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 4
Augus1999/torch_CMRET
Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
Language: Python - Size: 288 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 3 - Forks: 1
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)
Language: Python - Size: 482 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 0
LarsSchaaf/Guaranteed-Non-Local-Molecular-Dataset
A dataset for benchmarking non-local capabilities of geometric machine learning models.
Size: 823 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 2 - Forks: 0
jewettaij/emoltemplate
A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
Size: 2.06 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0
ryanmrichard/ForceManII
MM code for QM people
Language: C++ - Size: 15 MB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 1
mvanvleet/p2p-fitting
Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
Language: Fortran - Size: 1.77 MB - Last synced at: 11 months ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0
davidjtoomer/meta-learn-force-fields
Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
Language: Python - Size: 60.5 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
Suraj-Yadav/PhysicsEngine2D
A simple implementation of a Physics Engine with collisions and force fields
Language: C++ - Size: 2.26 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1
nlesc-nano/MATCH
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
Language: Rich Text Format - Size: 1.48 MB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
ClaudioZeni/Raffy
Ridge-regression Atomistic Force Fields in PYthon
Language: Python - Size: 60.9 MB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
MolSSI/mmic_ffpa
Strategy MMIC for force field parameter assignment
Language: Python - Size: 965 KB - Last synced at: 11 months ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 1
ricalessandri/PolyP3HT
Polymerize Atomistic P3HT
Language: Shell - Size: 57.6 KB - Last synced at: about 1 month ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 0
juvion/AmberFF_tRNA
Amber force field parameters (based on ff99) for tRNAs
Size: 30.3 KB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 1
