Skip to content

@chemspacelab chemspacelab

Change the repository type filter

All

    Repositories list

    11 repositories

    • VienUppDa

      Public
      Scripts used by BIG-MAP WP2 teams in University of Uppsala and University of Vienna to generate reference quantum mechanical data.
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 31, 2024Oct 31, 2024

    • mosaics

      Public
      Evolutionary Monte Carlo algorithm for optimization in chemical space.
      Python
      •
      MIT License
      •1•12•0•0•Updated Apr 3, 2024Apr 3, 2024

    • PROFESS

      Public
      PRinceton Orbital-Free Electronic Structure Software
      Fortran
      •15•0•0•0•Updated Oct 22, 2020Oct 22, 2020

    • Enhanced-Hammett

      Public
      Library for using the enhanced Hammett model presented by Bragato, von Rudorff and von Lilienfeld
      Python
      •
      MIT License
      •0•1•0•0•Updated Jul 20, 2020Jul 20, 2020

    • chemspacelab.github.io

      Public
      HTML
      •0•0•0•0•Updated Jun 10, 2020Jun 10, 2020

    • meltingpoint

      Public
      Python
      •
      MIT License
      •0•4•0•0•Updated May 28, 2020May 28, 2020

    • chemspacelab

      Public
      HTML
      •0•0•0•0•Updated Feb 26, 2020Feb 26, 2020

    • qm9-C7O2H10

      Public
      Subset of QM9 with C7O2H10 stoichiometry in SDF format including torsion angles
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 1, 2019Jul 1, 2019

    • NCI-correction

      Public
      Universal non-covalent interaction correction to DFT from machine learning
      3•0•0•0•Updated Mar 21, 2019Mar 21, 2019

    • clockwork

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 3, 2019Mar 3, 2019

    • mlscheduling

      Public
      Shell
      •
      MIT License
      •3•0•0•0•Updated Mar 3, 2019Mar 3, 2019