ORB forcefield models from Orbital Materials
☆605Jul 9, 2026Updated last week
Alternatives and similar repositories for orb-models
Users that are interested in orb-models are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Torch-native, batchable, atomistic simulations.☆477Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆261Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,282Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆97Jul 13, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistry☆2,191Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- A python library for calculating materials properties from the PES☆148Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆576Jun 17, 2026Updated last month
- Universal machine-learning models for advanced atomistic simulations☆224Jul 9, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆227Apr 17, 2026Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- ☆137May 3, 2026Updated 2 months ago
- 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.
- NequIP is a code for building E(3)-equivariant interatomic potentials☆945Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆152Updated this week
- atomate2 is a library of computational materials science workflows☆329Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆705Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆280Jul 12, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 10 months ago
- Graph deep learning library for materials☆563Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 9 months 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.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆312Apr 13, 2026Updated 3 months ago
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆271Updated this week
- A high-performance toolkit for atomistic simulations in JAX.☆222Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆214Updated this week
- Skala exchange-correlation functional☆241Updated this week
- 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.
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated last week
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi…☆352Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆63Apr 1, 2026Updated 3 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated 3 weeks ago
- A toolkit for visualizations in materials informatics.☆320Jul 11, 2026Updated last week
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jul 13, 2026Updated last week