Agent Skills for computational materials science -- numerical stability, solvers, meshing, convergence, and simulation workflows.

AI agents running research on single-GPU nanochat training automatically

A tool for finding optimized SQS structures tool written in C++

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

A Python package for retrieving arXiv papers and filter them out with respect to some specific regex pattern.

Grand canonical optimization of grain boundary phases.

Collection of tools for working with RDF data

A conversational AI assistant for the openBIS research data management system. Uses RAG with Ollama to provide natural, accurate responses to queries about openBIS. Scrapes documentation, processes…

A library to calculate thermodynamic equilibria and plot phase diagrams in the (semi-)grand ensemble.

Molecular dynamics simulations with an LLM agent

A conda-smithy repository for calphy.

A conda-smithy repository for compositionspace.

GRACE models and gracemaker (as implemented in TensorPotential package)

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

Python package to identify and annotate crystal structure data files

LDO - Line Defect Ontology

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

LLM-based ontological extraction tools, including SPIRES

Tutorial on LLMs and agents

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

Unified Efficient Fine-Tuning of 100+ LLMs & VLMs (ACL 2024)

Quick Uncertainty and Entropy via STructural Similarity

Fair-code workflow automation platform with native AI capabilities. Combine visual building with custom code, self-host or cloud, 400+ integrations.

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.

Croissant is a high-level format for machine learning datasets that brings together four rich layers.

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Friends don't let friends make certain types of data visualization - What are they and why are they bad.

Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based on *.cif files.