learningmatter-mit / NeuralForceFieldLinks
Neural Network Force Field based on PyTorch
☆276Updated this week
Alternatives and similar repositories for NeuralForceField
Users that are interested in NeuralForceField are comparing it to the libraries listed below
Sorting:
- Training neural network potentials☆423Updated last month
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆203Updated 2 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆417Updated this week
- Converts an xyz file to an RDKit mol object☆271Updated 6 months ago
- SchNet - a deep learning architecture for quantum chemistry☆254Updated 6 years ago
- Torch-native, batchable, atomistic simulation.☆255Updated this week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆281Updated 5 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆110Updated 6 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆311Updated 11 months ago
- Build neural networks for machine learning force fields with JAX☆123Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆174Updated this week
- Pytorch differentiable molecular dynamics☆177Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆154Updated last month
- Graph deep learning library for materials☆374Updated this week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆322Updated 4 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…☆177Updated 4 months ago
- An object-aware diffusion model for generating chemical reactions☆134Updated last year
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆176Updated this week
- MatDeepLearn, package for graph neural networks in materials chemistry☆195Updated 2 years ago
- A collection of QM data for training potential functions☆179Updated 5 months ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆269Updated this week
- Matbench: Benchmarks for materials science property prediction☆161Updated 11 months ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…☆274Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆188Updated last week
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆651Updated 6 months ago