A foundational potential energy dataset for materials
☆53Apr 21, 2026Updated 2 weeks ago
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☆140Updated this week
- ☆12Apr 14, 2026Updated 3 weeks ago
- A toolkit for visualizations in materials informatics.☆313Updated this week
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Tools for machine learnt interatomic potentials☆44Apr 27, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Library for Crystal Symmetry in Rust☆71Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆244Apr 29, 2026Updated last week
- Atomistic machine learning models you can use everywhere for everything☆38Apr 27, 2026Updated last week
- Graph deep learning library for materials☆536Updated this week
- Band structure unfolding made easy!☆63Apr 28, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- Phonons from ML force fields☆23Mar 22, 2026Updated last month
- 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.
- Universal interatomic potentials for advanced materials modeling☆201Apr 27, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆90Mar 6, 2026Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆454Apr 6, 2026Updated 3 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 …☆25Apr 28, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 7 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
- A Python library and command line interface for automated free energy calculations☆89Updated this week
- 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.
- jobflow is a library for writing computational workflows.☆120Apr 28, 2026Updated last week
- 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☆380Feb 19, 2026Updated 2 months ago
- ORB forcefield models from Orbital Materials☆574Mar 18, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Apr 26, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and refinement☆43Apr 9, 2026Updated 3 weeks ago
- Statistical Mechanics on Lattices☆96Updated this week
- ☆25Aug 20, 2025Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆14Sep 22, 2025Updated 7 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Torch-native, batchable, atomistic simulations.☆454Apr 25, 2026Updated last 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 6 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆15Apr 27, 2026Updated last week
- Compute neighbor lists for atomistic systems☆79Apr 24, 2026Updated last week