Skala exchange-correlation functional

DARA: Data-driven automated Rietveld analysis for phase search and refinement

The IUCr CIF core dictionary

FUSE 25 – Integerated data analysis for battery degradation: a comparative study

This repository provides course resources for the 1st edition of the DIADEM Summer School.

Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages

A Python library for extracting structured information from unstructured text using LLMs with precise source grounding and interactive visualization.

Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, MD trajectories, heatmaps, scatter plots, histograms.

Characterisation Methodology Domain Ontology (CHAMEO)

A library for loading various atomic force microscopy file formats.

Demo usage of the datalab api to add automated experimental samples to datalab

A scientific reasoning model, dataset, and reward functions for chemistry.

A class based Python interface for communication and control of Maccor cyclers via Macnet.

LaueNN- neural network training and prediction routine to index single and polycrystalline Laue diffraction patterns

A deep learning tool for automated element identification in core-loss EELS

Repository to host public-facing information on research notebook project(s) at the University of Manchester.

Multi-agent system for research, powered by ag2

GLAS : An open-source easily expandable Git-based Scheduling Architecture for integral Labautomation

Repository containing the masterdata definitions of the BAM Data Store project

Torch-native, batchable, atomistic simulations.

datalab block plugin for in situ measurements (NMR, UV-Vis, XRD)

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

Create new MOFs by combining generative AI and simulation on HPC

A Python library for parsing and handling data exported by TA Instruments' TRIOS JSON Export