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@TheochemUI Theochem @ Háskóli Íslands

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    13 repositories

    • eOn

      Public
      eOn v2 and beyond
      chemistryoptimizationquantum-chemistrykmcsaddlepoint-approximationakmc
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •2•8•82•1•Updated Dec 25, 2025Dec 25, 2025

    • nbfc26

      Public
      Website of the 2026 Nordic Baltic Femtochemistry Conference
      HTML
      •2•0•0•0•Updated Dec 17, 2025Dec 17, 2025

    • otgpd_repro

      Public
      OTGPD reproducer
      C++
      •
      Other
      •0•1•0•0•Updated Nov 14, 2025Nov 14, 2025

    • potlib

      Public
      A repository of potential energy surface functions
      C++
      •
      MIT License
      •1•1•4•2•Updated Oct 1, 2025Oct 1, 2025

    • gpr_sella_repro

      Public
      Reproduction repository for GPRD-Sella paper
      Fortran
      •
      Other
      •0•0•0•0•Updated Jul 8, 2025Jul 8, 2025

    • theochem-web

      Public
      Theochem lab website
      SCSS
      •
      MIT License
      •1•0•0•0•Updated Feb 4, 2025Feb 4, 2025

    • fortran_cuh2_src

      Public
      Fortran source for a Copper Hydrogen potential
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • pypotlib

      Public
      Python bindings and ASE adapters for potlib
      C++
      •
      MIT License
      •0•1•5•0•Updated Sep 26, 2024Sep 26, 2024

    • legacy_eongit

      Public
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Jul 30, 2024Jul 30, 2024

    • eONpy

      Public
      Thin python bindings to the v2 eon client
      Emacs Lisp
      •
      MIT License
      •0•0•0•0•Updated Jun 21, 2024Jun 21, 2024

    • potlibR

      Public
      Basic R helpers for potlib
      C++
      •
      MIT License
      •0•1•0•0•Updated Nov 9, 2023Nov 9, 2023

    • atomicDists

      Public
      A C++ library for distance calculations
      C++
      •
      MIT License
      •0•1•6•0•Updated Aug 9, 2023Aug 9, 2023

    • mex_cuh2

      Public
      A MATLAB interface to the CuH2 potential of the Jonsson group
      C
      •
      MIT License
      •0•0•0•0•Updated Apr 27, 2023Apr 27, 2023