Repositories list

• ab_initio_calculations

  Public
  High-throughput ab initio calculations using CRYSTAL and FLEUR based on the MPDS data

  Python

  •

  MIT License

  •2•1•0•1•Updated Feb 5, 2026Feb 5, 2026

• dft_organizer

  Public
  The simplest organizer for scientific calculations

  Python

  •

  MIT License

  •1•2•0•0•Updated Feb 3, 2026Feb 3, 2026

• mpds-aiida

  Public
  Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine

  materials-scienceab-initiomaterials-informatics+ 1mpds-platform

  Python

  •

  MIT License

  •3•3•0•3•Updated Jan 29, 2026Jan 29, 2026

• aiida-mpds-monitor

  Public
  Daemon to monitor AiiDA MPDS workflows and send webhooks on task start/finish.

  Python

  •

  MIT License

  •0•0•0•1•Updated Jan 27, 2026Jan 27, 2026

• tutorial

  Public
  Basic info and tutorials for the GUI of the Materials Platform for Data Science (MPDS)

  data-sciencematerialscrystallography+ 7crystal-structurematerials-sciencematerials-informaticsmaterials-platformphase-diagramphase-diagramsmpds-platform

  HTML

  •1•7•0•0•Updated Jan 24, 2026Jan 24, 2026

• mpds-api

  Public
  Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

  data-sciencematerialscrystallography+ 9crystal-structurematerials-sciencematerials-informaticsmaterials-platformphase-diagramphase-diagramscalphad+ 2

  HTML

  •5•26•10•0•Updated Jan 24, 2026Jan 24, 2026

• 7zip.html

  Public
  Browse 7z archives online in the web-browsers

  javascriptarchive7z+ 57zipunarchive7z-archivesonline-service7zip-utility

  JavaScript

  •

  MIT License

  •0•15•5•1•Updated Jan 7, 2026Jan 7, 2026

• ermac

  Public
  Ermac is a standalone MPDS platform GUI to be embedded in any website

  materials-sciencematerials-informaticsmaterials-platform+ 4materials-designmpds-apimaterials-genomempds-platform

  JavaScript

  •

  MIT License

  •3•3•4•2•Updated Dec 18, 2025Dec 18, 2025

• Graphs

  Public
  Scientific plots digitization app

  TypeScript

  •

  GNU Affero General Public License v3.0

  •3•1•0•0•Updated Dec 10, 2025Dec 10, 2025

• visavis

  Public
  Web-viewer for materials science visualizations

  visualizationd3plotly+ 7visualisationscientific-visualizationd3js3d-graphicsd3-visualizationmpds-platformscientific-plotting

  TypeScript

  •

  MIT License

  •4•7•4•0•Updated Oct 2, 2025Oct 2, 2025

• aiida-reoptimize

  Public
  Calculators for external optimization of crystal structures.

  Python

  •

  MIT License

  •1•4•1•0•Updated Sep 18, 2025Sep 18, 2025

• optimade-mpds-nlp

  Public
  Free-form search terms translation into the Optimade query language

  optimadeoptimade-specificationoptimade-api

  JavaScript

  •

  MIT License

  •2•3•1•1•Updated Sep 17, 2025Sep 17, 2025

• mpds-client

  Public
  MPDS API client library in Python

  pythoncrystallographycrystal-structure+ 6materials-sciencematerials-informaticsmaterials-platformphase-diagrammpds-apimpds-platform

  Python

  •

  MIT License

  •4•6•7•2•Updated Sep 2, 2025Sep 2, 2025

• mpds-distinct-phases

  Public
  Public dump of distinct phases (single-phase materials) known to PAULING FILE

  Python

  •1•3•0•1•Updated Jun 22, 2025Jun 22, 2025

• absolute-zero

  Public
  A mobile app for a remote scientific database

  JavaScript

  •7•0•0•0•Updated Jan 29, 2025Jan 29, 2025

• this-material-does-not-exist

  Public
  Vote on whether you think predicted crystal structures could be synthesised

  TypeScript

  •

  MIT License

  •5•1•0•1•Updated Jan 14, 2025Jan 14, 2025

• mpds-ml-labs

  Public archive
  This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only cr…

  machine-learningvaspcrystallography+ 10cifcrystal-structureposcarmaterials-scienceab-initiomaterials-informaticsphysical-properties+ 3

  HTML

  •

  GNU Lesser General Public License v2.1

  •2•11•4•0•Updated Oct 31, 2024Oct 31, 2024

• mam_optimade

  Public
  MAM Abstract Modules for Optimade

  0•0•0•0•Updated Jun 29, 2024Jun 29, 2024

• mam_mpds

  Public
  MAM Abstract Modules for MPDS

  0•0•0•0•Updated Jun 14, 2024Jun 14, 2024

• mpds-ontology

  Public
  MPDS neuro-symbolic data mining

  0•0•0•0•Updated Mar 31, 2024Mar 31, 2024

• data-insights

  Public
  Curated insights from the MPDS data

  HTML

  •0•1•0•0•Updated Mar 28, 2024Mar 28, 2024

• pylibcdr

  Public
  Parse Corel Draw vector graphics from Python using libcdr

  vector-graphicscoreldrawopenoffice+ 4open-officecdropenoffice-extensionlibcdr

  Python

  •3•11•2•0•Updated Mar 2, 2023Mar 2, 2023

• matbench

  Public
  Matbench: Benchmarks for materials science property prediction

  Jupyter Notebook

  •

  MIT License

  •56•1•0•1•Updated Jul 10, 2022Jul 10, 2022

• ansible-mpds

  Public archive
  A collection of ansible scripts to facilitate mpds-aiida cluster deployment in the cloud

  Python

  •0•0•3•0•Updated Apr 21, 2022Apr 21, 2022

• status

  Public
  MIT License

  •0•1•0•0•Updated May 15, 2021May 15, 2021

• discovery

  Public archive
  Source code for the Discovery app for Windows

  C++

  •1•1•0•0•Updated Nov 6, 2020Nov 6, 2020

• mpds-aiida-ml

  Public
  A sample mashup code integrating different MPDS services together

  Python

  •1•0•0•0•Updated May 20, 2020May 20, 2020

• pytheos

  Public archive
  Python tool set for equations of state.

  Python

  •

  Apache License 2.0

  •6•0•0•1•Updated Jul 18, 2018Jul 18, 2018