ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)
☆71Oct 25, 2026Updated this week
Alternatives and similar repositories for ml-peg
Users that are interested in ml-peg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆28Updated this week
- ☆61Updated this week
- electrostatic model sandbox based on the MACE MLIP architecture☆40Updated this week
- ☆22Oct 13, 2026Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 9 months ago
- 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.
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 2 weeks ago
- ☆18Feb 26, 2026Updated 8 months ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- ☆63Sep 16, 2026Updated last month
- Tools for machine learnt interatomic potentials☆51Updated this week
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆51Updated this week
- ☆42Oct 11, 2026Updated 2 weeks 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.
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆172Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆316Aug 26, 2026Updated 2 months ago
- Fast and Transferable MLIP Implicit Solvation☆19Oct 14, 2026Updated 2 weeks ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Tensor Atomic/Edge Cluster Expansion☆75Updated this week
- machine learning interatomic potentials aiida plugin☆26Oct 7, 2026Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 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.
- ☆17Jul 23, 2026Updated 3 months ago
- A foundational potential energy dataset for materials☆61Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- Pymatgen Core☆29Updated this week
- ☆35Jun 17, 2026Updated 4 months ago
- Create atomistic structures with ASE, rdkit and packmol☆29Updated this week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆250Oct 21, 2026Updated last week
- A python library for calculating materials properties from the PES☆157Updated 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.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆257Oct 19, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,399Updated this week
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Oct 19, 2026Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆109Oct 21, 2026Updated last week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆117Updated this week