Tools for machine learnt interatomic potentials

🦾 Take control of your AI agents

A language model programming library.

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Universal extensible molecular simulation engine

Persistent, stale-free, local and cross-machine caching for Python functions.

An extremely fast Python package and project manager, written in Rust.

ORB forcefield models from Orbital Materials

A simple message board for your organization or project

Hacker is a Jekyll theme for GitHub Pages

A cool website template for your upcoming hackathon.

A simple Astro theme. Use it to create your blog or website.

🤗 PEFT: State-of-the-art Parameter-Efficient Fine-Tuning.

Artificial Intelligence Research for Science (AIRS)

An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.

Pure C implementation of e3nn

Display and Edit Molecules

Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.

Neo4j + vis.js = neovis.js. Graph visualizations in the browser with data from Neo4j.

Scalable and flexible workflow orchestration platform that seamlessly unifies data, ML and analytics stacks.

A package for computing data-driven approximations to the Koopman operator.

Python Dynamic Mode Decomposition

A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

Kolmogorov Arnold Networks

MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.