A foundational potential energy dataset for materials
☆56May 19, 2026Updated last week
Alternatives and similar repositories for matpes
Users that are interested in matpes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python library for calculating materials properties from the PES☆142Updated this week
- ☆12Apr 14, 2026Updated last month
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆20May 14, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆313May 16, 2026Updated last week
- Computing representations for atomistic machine learning☆81May 18, 2026Updated last week
- 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.
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated 3 weeks ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40May 18, 2026Updated last week
- Library for Crystal Symmetry in Rust☆75Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆247May 11, 2026Updated 2 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆39Updated this week
- Graph deep learning library for materials☆545Updated this week
- Band structure unfolding made easy!☆67Apr 28, 2026Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 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.
- Phonons from ML force fields☆24Mar 22, 2026Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 2 weeks ago
- Universal interatomic potentials for advanced materials modeling☆207Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆92Apr 30, 2026Updated 3 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆459May 13, 2026Updated 2 weeks ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 8 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- 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 library and command line interface for automated free energy calculations☆92Updated this week
- jobflow is a library for writing computational workflows.☆120May 12, 2026Updated 2 weeks ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆383Feb 19, 2026Updated 3 months ago
- ORB forcefield models from Orbital Materials☆580May 16, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆148May 14, 2026Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17May 10, 2026Updated 2 weeks ago
- DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement☆43Updated this week
- Statistical Mechanics on Lattices☆96May 14, 2026Updated last week
- 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.
- ☆25Aug 20, 2025Updated 9 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15Sep 22, 2025Updated 8 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Torch-native, batchable, atomistic simulations.☆462Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆15May 15, 2026Updated last week