Unsupervised learning of atomic scale dynamics from molecular dynamics.

A Graph Dynamical Neural Network Approach for Decoding Dynamical States in Ferroelectrics.

Gemini CLI Tips and Tricks

An MCP server implementation enabling AI applications to interact with Globus services

[NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)

The better pi

Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"

This repository contains the Hugging Face Agents Course.

Torch-native, batchable, atomistic simulations.

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.

train and use graph-based ML models of potential energy surfaces

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

Machine Learning in Drug Discovery Resources 2024

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Agent Laboratory is an end-to-end autonomous research workflow meant to assist you as the human researcher toward implementing your research ideas

Awesome list of open-source startup alternatives to well-known SaaS products 🚀

Code for "Re-Thinking Inverse Graphics With Large Language Models"; TMLR 2024

Framework for enhancing LLMs for RAG tasks using fine-tuning.

AIHawk aims to easy job hunt process by automating the job application process. Utilizing artificial intelligence, it enables users to apply for multiple jobs in a tailored way.

Tutorial and examples for various types of simulations with i-PI and MLIPs

Collection of Tutorials on Machine Learning Interatomic Potentials

Graph Machine Learning course, Xavier Bresson, 2023

Python interactive dashboards for learning data science

C library for finding and handling crystal symmetries

This repository contains a Python code for processing arXiv Research Papers (PDF files) and create a summarize report (PDF) of the research. This is to make the research paper easier to read and mo…

A Python framework for accelerated simulation, data generation and spatial computing.

A collection of simulation recipes for the atomic-scale modeling of materials and molecules