A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
☆26Oct 27, 2023Updated 2 years ago
Alternatives and similar repositories for kernel-tutorials
Users that are interested in kernel-tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for computing anisotropy extension to SOAP descriptors☆12Aug 5, 2026Updated 2 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Aug 27, 2026Updated last month
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Sep 28, 2026Updated last week
- 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
- ☆24Mar 18, 2024Updated 2 years 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.
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- ☆43Sep 28, 2026Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials☆25May 28, 2020Updated 6 years ago
- Introductory lectures in atomistic machine learning☆24May 27, 2026Updated 4 months ago
- AiiDA plugin that makes running shell commands easy.☆16Aug 26, 2026Updated last month
- tools for graph-based machine-learning potentials in jax☆28Apr 9, 2024Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Sep 20, 2026Updated 2 weeks ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- ☆12Apr 15, 2024Updated 2 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- Compute neighbor lists for atomistic systems☆87Updated this week
- Multi-language library for the calculation of spherical harmonics in Cartesian coordinates☆105Sep 14, 2026Updated 3 weeks ago
- Descriptors (isometry invariants) of crystals based on geometry.☆43Sep 6, 2026Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Sep 30, 2026Updated last week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years 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.
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 3 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆17Sep 25, 2026Updated 2 weeks ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated last month
- An interactive structure/property explorer for materials and molecules☆185Oct 2, 2026Updated last week
- materials science related animations☆13Jan 9, 2025Updated last year
- Machine learning for molecular dynamics☆13Jan 9, 2025Updated last year
- ☆11Apr 22, 2024Updated 2 years ago
- Code from "Deep Learning Of The Regulatory Grammar Of Yeast 5′ Untranslated Regions From 500,000 Random Sequences"☆15Sep 26, 2017Updated 9 years ago
- Implements core functions for AiiDAlab.☆17Oct 2, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 4 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated 2 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Python toolkit for molecular dynamics analysis☆46Sep 30, 2026Updated last week
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months ago