UKRI Science and Technology Facilities Council
Organization@stfc
5
Published Tools
4
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Public Repos
Published Tools
1 MCP Server4 Skillsacross 2 categoriesstfc
MCP-server exposing ML models for prediction of kpoints distance / kpoints grid for SCF DFT calculations trained on QE data for 3D crystalline inorganic materials
...moreKane Shenton
Core engine and CLI for ensemble-averaged EXAFS spectroscopy from MD trajectories
Dr. Benjamin T. Speake
ChemShell plugin for the AiiDAlab web-based UI framework enabling complex multi-scale chemical modelling workflows using mixed QM/MM approaches.
...moreDr. Benjamin T. Speake
AiiDAlab application for running and managing DL_POLY molecular dynamics simulations.
Alin-Marin Elena, Junwen Yin, Susmita Basak, Jaehoon Cha, Gilberto Teobaldi
Train and publish the models that choose DFT settings for you