MACE-OFF23 models
☆81Jan 29, 2025Updated last year
Alternatives and similar repositories for mace-off
Users that are interested in mace-off are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collection of tutorials to use the MACE machine learning force field.☆78Sep 8, 2026Updated last month
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 6 months ago
- MACE foundation models (MP, OMAT, mh-1)☆318Aug 26, 2026Updated 2 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,403Updated this week
- Repository of Quantum Datasets Publicly Available☆70Jun 19, 2025Updated last year
- 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.
- Optimize classical force field parameters against reference data☆12Updated this week
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- ☆35Jun 17, 2026Updated 4 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 4 months ago
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆117Oct 24, 2026Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆114Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 9 months ago
- ☆26Dec 11, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆50Jun 27, 2023Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆237Apr 17, 2026Updated 6 months ago
- Data for QM9 molecules and reactions with 76 functionals and 3 basis sets☆12Sep 6, 2022Updated 4 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- AI-enhanced computational chemistry☆168Updated this week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆18Jul 29, 2024Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Tools for polymer molecular dynamics simulations☆18Aug 28, 2026Updated 2 months ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆18Nov 7, 2024Updated last year
- HIP: Hessians with Interatomic Potentials☆53Sep 8, 2026Updated last month
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- ☆41Jun 17, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- ☆12Sep 16, 2024Updated 2 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆33Aug 13, 2026Updated 2 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago