Computing representations for atomistic machine learning
☆82Jun 24, 2026Updated this week
Alternatives and similar repositories for featomic
Users that are interested in featomic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆103Updated this week
- Compute neighbor lists for atomistic systems☆82Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆30Jun 22, 2026Updated last week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆51Updated this week
- ☆12Updated 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.
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆74Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆100Updated this week
- Universal machine-learning models for advanced atomistic simulations☆218Jun 15, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆126May 7, 2026Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆45Jun 22, 2026Updated last week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆97May 3, 2026Updated last month
- ☆26Aug 20, 2025Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 5 months ago
- 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.
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 4 months ago
- ☆135May 3, 2026Updated last month
- ☆42Jun 14, 2026Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- ☆11Sep 16, 2024Updated last year
- A python library for calculating materials properties from the PES☆145Jun 22, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 7 months ago
- i-PI: a universal force engine☆307Updated this week
- Machine Learned Interatomic Potential Tools☆25Jun 22, 2026Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- MLP training for molecular systems☆60May 1, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 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.
- A foundational potential energy dataset for materials☆57Jun 17, 2026Updated last week
- Tracking citations of atomistic simulation engines☆27Jun 22, 2026Updated last week
- More efficient and faster version of pyscal☆31May 1, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆152Jun 19, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆252Updated this week
- Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials☆488May 29, 2026Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆61Jan 22, 2026Updated 5 months ago