MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
☆1,403Oct 28, 2026Updated this week
Alternatives and similar repositories for mace
Users that are interested in mace are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NequIP is a code for building E(3)-equivariant interatomic potentials☆971Oct 19, 2026Updated 2 weeks ago
- MACE foundation models (MP, OMAT, mh-1)☆318Aug 26, 2026Updated 2 months ago
- FAIR Chemistry's library of machine learning methods for chemistry☆2,339Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- ORB forcefield models from Orbital Materials☆625Sep 26, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- Torch-native, batchable, atomistic simulations.☆505Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆114Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆734Updated this week
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆506May 29, 2026Updated 5 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆258Updated this week
- Graph deep learning library for materials☆579Updated this week
- ☆142May 3, 2026Updated 5 months ago
- A modular framework for neural networks with Euclidean symmetry☆1,294Feb 13, 2026Updated 8 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆608Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆165Updated this week
- A python library for calculating materials properties from the PES☆157Updated this week
- train and use graph-based ML models of potential energy surfaces☆131Sep 22, 2026Updated last month
- SchNetPack - Deep Neural Networks for Atomistic Systems☆944Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆446Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆78Sep 8, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆358Updated this week
- 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.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Updated this week
- Universal machine-learning models for advanced atomistic simulations☆250Oct 26, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆467Oct 26, 2026Updated last week
- A code to generate atomic structure with symmetry☆394Oct 26, 2026Updated last week
- MACE-OFF23 models☆81Jan 29, 2025Updated last year
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆72Updated this week
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,075Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆365Sep 28, 2026Updated last month
- A toolkit for visualizations in materials informatics.☆339Oct 19, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆79Updated this week
- i-PI: a universal force engine☆322Updated this week
- Compute neighbor lists for atomistic systems☆89Oct 22, 2026Updated last week
- ☆115Sep 4, 2026Updated last month
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆302Updated this week
- Training neural network potentials☆485Oct 19, 2026Updated 2 weeks ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆331Apr 7, 2025Updated last year