A foundational potential energy dataset for materials
☆59Aug 4, 2026Updated last month
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☆150Updated this week
- Graph deep learning library for materials☆570Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- ☆12Jul 20, 2026Updated last month
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago
- 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.
- Generate symmetrized force constants☆30Updated this week
- Universal machine-learning models for advanced atomistic simulations☆230Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆272Jul 22, 2026Updated last month
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆249Updated this week
- A toolkit for visualizations in materials informatics.☆333Updated this week
- Library for Crystal Symmetry in Rust☆78Updated this week
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python library and command line interface for automated free energy calculations☆95Updated this week
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated last month
- Tensor Atomic/Edge Cluster Expansion☆64Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆403Feb 19, 2026Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- Code for automated fitting of machine learned interatomic potentials.☆159Aug 24, 2026Updated last week
- ☆140May 3, 2026Updated 4 months ago
- Compute neighbor lists for atomistic systems☆85Updated this week
- 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.
- Atomistic machine learning models you can use everywhere for everything☆48Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆66Apr 1, 2026Updated 5 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆72Apr 26, 2026Updated 4 months ago
- HIP: Hessians with Interatomic Potentials☆41Aug 19, 2026Updated 2 weeks ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆591Aug 20, 2026Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Aug 26, 2026Updated last week
- Statistical Mechanics on Lattices☆99Aug 28, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆129Jul 13, 2026Updated last month
- ☆59Aug 18, 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.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- Torch-native, batchable, atomistic simulations.☆488Aug 21, 2026Updated 2 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Jul 27, 2026Updated last month
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆42Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago