NequIP is a code for building E(3)-equivariant interatomic potentials
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Updated
May 10, 2024 - Python
NequIP is a code for building E(3)-equivariant interatomic potentials
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Tinker: Software Tools for Molecular Design
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Quantum to Molecular Mechanics (Q2MM)
Tinker9: Next Generation of Tinker with GPU Support
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
UF3: a python library for generating ultra-fast interatomic potentials
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
PyStokes: phoresis and Stokesian hydrodynamics in Python
Tracking citations of atomistic simulation engines
Build neural networks for machine learning force fields with JAX
Data and scripts relevant to an evaluation of force field methods for conformer scoring
MACE-MP models
A repository to hold forcefields for molecular mechanics calculations with RASPA
Strategy MMIC for force field parameter assignment
Amber force field parameters (based on ff99) for tRNAs
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