NequIP is a code for building E(3)-equivariant interatomic potentials
-
Updated
May 10, 2024 - Python
NequIP is a code for building E(3)-equivariant interatomic potentials
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
UF3: a python library for generating ultra-fast interatomic potentials
Build neural networks for machine learning force fields with JAX
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Quantum to Molecular Mechanics (Q2MM)
A flexible and performant framework for training machine learning potentials.
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)
Data and scripts relevant to an evaluation of force field methods for conformer scoring
Internal tool for benchmarking force fields
Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
Strategy MMIC for force field parameter assignment
Ridge-regression Atomistic Force Fields in PYthon
Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
Add a description, image, and links to the force-fields topic page so that developers can more easily learn about it.
To associate your repository with the force-fields topic, visit your repo's landing page and select "manage topics."