Neural Network Force Field based on PyTorch
☆290Feb 10, 2026Updated 3 months ago
Alternatives and similar repositories for NeuralForceField
Users that are interested in NeuralForceField are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Training neural network potentials☆476Mar 31, 2026Updated last month
- GEOM: Energy-annotated molecular conformations☆247Apr 24, 2022Updated 4 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 4 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆910May 12, 2026Updated last week
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆919May 12, 2026Updated last week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 3 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆705Apr 21, 2026Updated 3 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,183May 10, 2026Updated last week
- OpenMM plugin to define forces with neural networks☆221Feb 24, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A modular framework for neural networks with Euclidean symmetry☆1,252Feb 13, 2026Updated 3 months ago
- Computing representations for atomistic machine learning☆80May 11, 2026Updated last week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆481Mar 4, 2026Updated 2 months ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆356Oct 3, 2023Updated 2 years ago
- Graph deep learning library for materials☆541May 12, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆167Jun 13, 2025Updated 11 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated last month
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆282Feb 11, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- FAIR Chemistry's library of machine learning methods for chemistry☆2,101Updated this week
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆236Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆456May 13, 2026Updated last week
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- ORB forcefield models from Orbital Materials☆578May 7, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated last month
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A code to generate atomic structure with symmetry☆370May 10, 2026Updated last week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated last year
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆682May 9, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated last week
- AI-powered ab initio biomolecular dynamics simulation☆573Feb 18, 2025Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆60Apr 1, 2026Updated last month
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆282Feb 10, 2024Updated 2 years ago