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@ispg-group In sillico photochemistry group

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    12 repositories

    • openfms

      Public
      OpenFMS: ab initio multiple spawning for the masses
      quantum-chemistrynon-adiabatic-molecular-dynamics
      quantum-chemistrynon-adiabatic-molecular-dynamics
      Fortran
      •
      MIT License
      •3•10•13•4•Updated May 2, 2026May 2, 2026

    • aiidalab-ispg

      Public
      ATMOSPEC: ab initio UV/vis spectroscopy for everyone
      Python
      •
      MIT License
      •6•10•57•8•Updated Apr 24, 2026Apr 24, 2026

    • fms90-redux-manual

      Public
      Manual for the open source version of the fms90 code.
      TeX
      •0•0•0•0•Updated Apr 24, 2026Apr 24, 2026

    • harmonwig

      Public
      Harmonic Wigner sampling of molecules from ab initio QM calculations
      quantum-chemistry
      quantum-chemistry
      Python
      •
      MIT License
      •1•3•5•3•Updated Apr 6, 2026Apr 6, 2026

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •425•0•0•0•Updated Apr 6, 2026Apr 6, 2026

    • aiidalab-ispg-docker-stack

      Public
      Dockerfile for ATMOSPEC AiidaLab app
      Shell
      •
      MIT License
      •1•0•5•0•Updated Apr 1, 2026Apr 1, 2026

    • best-practices-namd

      Public
      Best practices Guide on nonadiabatic molecular dynamics
      TeX
      •1•7•1•0•Updated Jan 22, 2026Jan 22, 2026

    • PyNEAppLES

      Public
      Tools for performing electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM).
      Python
      •
      MIT License
      •3•0•0•1•Updated May 19, 2025May 19, 2025

    • bagel

      Public
      Brilliantly Advanced General Electronic-structure Library
      C++
      •
      GNU General Public License v3.0
      •45•0•0•0•Updated Mar 31, 2025Mar 31, 2025

    • pydynpost

      Public
      Postprocessing tools for nonadiabatic molecular dynamics methods
      computational-chemistrypostprocessingnonadiabaticdynamics
      computational-chemistrypostprocessingnonadiabaticdynamics
      Python
      •
      MIT License
      •3•3•1•2•Updated Feb 15, 2024Feb 15, 2024

    • optimwidths

      Public
      Tool for calculating the Gaussian width parameters of AIMS
      Fortran
      •1•1•1•0•Updated Dec 6, 2023Dec 6, 2023

    • QUESTDB_website

      Public
      Web application to explore the QUEST database
      JavaScript
      •
      BSD 3-Clause "New" or "Revised" License
      •4•0•0•0•Updated May 27, 2022May 27, 2022
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