A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
☆97Aug 27, 2026Updated this week
Alternatives and similar repositories for scikit-matter
Users that are interested in scikit-matter are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆26Oct 27, 2023Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 3 months ago
- 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.
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 3 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- ☆112Updated this week
- Library for computing anisotropy extension to SOAP descriptors☆11Aug 5, 2026Updated 3 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆78Updated this week
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- 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.
- The Wren sits on its Roost in the Aviary.☆63Jul 6, 2026Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆361Jul 7, 2026Updated last month
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆284Updated this week
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated last year
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 9 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆158Jun 27, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Moment Invariants Local Atomic Descriptor☆35Aug 20, 2024Updated 2 years ago
- A toolkit for visualizations in materials informatics.☆332Aug 23, 2026Updated last week
- ☆12Jul 20, 2026Updated last month
- MODNet: a framework for machine learning materials properties☆112May 2, 2025Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months ago
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- Graph deep learning library for materials☆569Aug 25, 2026Updated last week
- ☆43Updated this week
- Uncertainty quantification (UQ) for Machine-Learning Interatomic Potentials (MLIPs)☆30Updated 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.
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆466Jul 27, 2026Updated last month
- ☆37Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 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…☆15Nov 18, 2024Updated last year
- Library for Crystal Symmetry in Rust☆77Updated this week
- Materials science with Python at the atomic-scale☆240Aug 5, 2026Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆150Updated this week