Topic: force-fields Goto Github
Some thing interesting about force-fields
Some thing interesting about force-fields
force-fields,MACE-MP models
Organization: acesuit
Home Page: https://arxiv.org/abs/2401.00096
force-fields,A flexible and performant framework for training machine learning potentials.
Organization: apax-hub
force-fields,[ArXiv'24] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2403.09549
force-fields,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
force-fields,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
force-fields,Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
User: augus1999
Home Page: https://arxiv.org/abs/2308.10752
force-fields,Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Organization: cedergrouphub
Home Page: https://doi.org/10.1038/s42256-023-00716-3
force-fields,Ridge-regression Atomistic Force Fields in PYthon
User: claudiozeni
force-fields,Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
User: davidjtoomer
force-fields,Quantum to Molecular Mechanics (Q2MM)
User: ericchansen
force-fields,Data and scripts relevant to an evaluation of force field methods for conformer scoring
User: ghutchis
force-fields,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)
Organization: gmpavanlab
Home Page: https://arxiv.org/abs/2107.01012
force-fields,A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
User: jewettaij
Home Page: http://www.moltemplate.org/espresso
force-fields,A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
User: jewettaij
Home Page: http://www.moltemplate.org
force-fields,Amber force field parameters (based on ff99) for tRNAs
User: juvion
force-fields,A dataset for benchmarking non-local capabilities of geometric machine learning models.
User: larsschaaf
Home Page: https://arxiv.org/abs/2310.10434
force-fields,A repository to hold forcefields for molecular mechanics calculations with RASPA
User: lipelopesoliveira
force-fields,Tracking citations of atomistic simulation engines
User: ltalirz
Home Page: https://atomistic.software
force-fields,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
force-fields,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
force-fields,Strategy MMIC for force field parameter assignment
Organization: molssi
force-fields,Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
User: mvanvleet
force-fields,An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
Organization: nlesc-nano
Home Page: https://doi.org/10.1002/jcc.21963
force-fields,The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Organization: openforcefield
Home Page: http://openforcefield.org
force-fields,Internal tool for benchmarking force fields
Organization: openforcefield
force-fields,KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Organization: openkim
Home Page: https://kliff.readthedocs.io
force-fields,PyStokes: phoresis and Stokesian hydrodynamics in Python. github.com/rajeshrinet/pystokes
User: rajeshrinet
Home Page: https://pystokes.readthedocs.io
force-fields,Polymerize Atomistic P3HT
User: ricalessandri
force-fields,MM code for QM people
User: ryanmrichard
Home Page: https://ryanmrichard.github.io/ForceManII/
force-fields,A simple implementation of a Physics Engine with collisions and force fields
User: suraj-yadav
force-fields,Build neural networks for machine learning force fields with JAX
User: thorben-frank
force-fields,Tinker: Software Tools for Molecular Design
Organization: tinkertools
Home Page: https://dasher.wustl.edu/tinker/
force-fields,Tinker9: Next Generation of Tinker with GPU Support
Organization: tinkertools
force-fields,UF3: a python library for generating ultra-fast interatomic potentials
Organization: uf3
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