train and use graph-based ML models of potential energy surfaces
☆124May 7, 2026Updated last month
Alternatives and similar repositories for graph-pes
Users that are interested in graph-pes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- dataset augmentation for atomistic machine learning☆24Nov 21, 2025Updated 6 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 6 months ago
- ☆51May 21, 2026Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Compute neighbor lists for atomistic systems☆82Updated 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.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Jun 8, 2026Updated last week
- Universal interatomic potentials for advanced materials modeling☆213Updated this week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆104Jan 28, 2026Updated 4 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆19Nov 28, 2023Updated 2 years ago
- Computing representations for atomistic machine learning☆82Jun 2, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆94Jun 5, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆468Updated this week
- ORB forcefield models from Orbital Materials☆596Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 9 months ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- A python library for calculating materials properties from the PES☆143Updated this week
- Library for Crystal Symmetry in Rust☆75Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆60Apr 1, 2026Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆103Apr 25, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated last 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.
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- ☆133May 3, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆25May 26, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆232Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Updated this week
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,234Updated this week
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated last month
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Jun 5, 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.
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- MLP training for molecular systems☆60May 1, 2026Updated last month
- jax library for E3 Equivariant Neural Networks☆231Apr 1, 2026Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆131May 25, 2026Updated 2 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 7 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 4 months ago