A scalable and versatile library to generate representations for atomic-scale learning
☆83Jan 11, 2024Updated 2 years ago
Alternatives and similar repositories for librascal
Users that are interested in librascal 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 collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆94May 3, 2026Updated 2 weeks ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Sep 30, 2024Updated last year
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated last month
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆393May 12, 2026Updated last week
- An interactive structure/property explorer for materials and molecules☆175Updated 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.
- An open-source Python package for creating fast and accurate interatomic potentials.☆354Feb 6, 2026Updated 3 months ago
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- i-PI: a universal force engine☆298May 13, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆456May 13, 2026Updated last week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆96May 12, 2026Updated last week
- ☆12Apr 15, 2024Updated 2 years ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 6 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.
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Computing representations for atomistic machine learning☆80May 11, 2026Updated last week
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆19Mar 6, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆79Updated this week
- ☆23Jul 23, 2019Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆80May 13, 2026Updated last week
- A package for density functional approximation using machine learning.☆27Sep 18, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Software for generating machine-learning interatomic potentials for LAMMPS☆186Oct 17, 2025Updated 7 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12May 14, 2026Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆113Feb 22, 2022Updated 4 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated last week
- QML: Quantum Machine Learning☆208Dec 8, 2024Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 7 months ago
- ☆110Feb 23, 2026Updated 2 months 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.
- NequIP is a code for building E(3)-equivariant interatomic potentials☆910May 12, 2026Updated last week
- Powerful, efficient particle trajectory analysis in scientific Python.☆319May 8, 2026Updated last week
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- UF3: a python library for generating ultra-fast interatomic potentials☆71Feb 26, 2026Updated 2 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Jul 14, 2023Updated 2 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated 2 weeks ago