This repository contains the official PyTorch implementation of MatRIS.
☆38Nov 7, 2025Updated 7 months ago
Alternatives and similar repositories for MatRIS
Users that are interested in MatRIS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python interface for the zeo++ package☆18Jun 1, 2026Updated last week
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆94Apr 30, 2026Updated last month
- Site-Occupancy Disorder (SOD)☆57Updated this week
- ☆17May 12, 2025Updated last year
- 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.
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- Simmate: a full-stack framework for chemistry research.☆37Jun 2, 2026Updated last week
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- MACE foundation models (MP, OMAT, mh-1)☆266May 3, 2026Updated last month
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 4 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks 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.
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 3 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆34Sep 4, 2024Updated last year
- More efficient and faster version of pyscal☆31May 1, 2026Updated last month
- Generate symmetrized force constants☆28Jun 3, 2026Updated last week
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Oct 25, 2023Updated 2 years ago
- A Local Frame-based Atomistic Potential☆119Apr 29, 2026Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆105Mar 11, 2026Updated 3 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 1, 2026Updated last 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.
- ☆67May 4, 2026Updated last month
- ☆15Feb 5, 2025Updated last year
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated last month
- Genarris is a random molecular crystal structure generator.☆31May 26, 2026Updated 2 weeks ago
- ☆13Jul 25, 2025Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Apr 24, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250Updated this week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆52Jun 1, 2026Updated last week
- 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.
- A python library for calculating materials properties from the PES☆143Updated this week
- ☆85Apr 16, 2025Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆60Jan 22, 2026Updated 4 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85Jun 4, 2026Updated last week