Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials
☆11Jan 28, 2026Updated 2 months ago
Alternatives and similar repositories for equitrain
Users that are interested in equitrain are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Sep 16, 2024Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆28Mar 30, 2026Updated last week
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- ☆12Mar 27, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- ☆25Aug 20, 2025Updated 7 months ago
- Phonons from ML force fields☆23Mar 22, 2026Updated 2 weeks ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- Library for Crystal Symmetry in Rust☆70Updated this week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆142Mar 9, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆10Sep 26, 2025Updated 6 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Mar 27, 2026Updated 2 weeks ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 months ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Apr 3, 2026Updated last week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆36Mar 19, 2026Updated 3 weeks ago
- Local Environment-based Atomic Features☆13Dec 19, 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.
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆37Feb 10, 2026Updated 2 months ago
- URL links to phonondb data☆34Feb 16, 2026Updated last month
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- Generate symmetrized force constants☆27Mar 31, 2026Updated last week
- ☆20May 7, 2024Updated last year
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Reproduction of CGCNN for predicting material properties☆24Updated this week
- Zenodo Developers Site☆15Sep 25, 2025Updated 6 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆216Mar 27, 2026Updated last week
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Atomistic machine learning models you can use everywhere for everything☆38Updated this week