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@TheochemUI

Theochem @ Háskóli Íslands

University of Iceland's Theoretical Chemistry group led by Prof. Hannes Jonsson

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  1. eOn eOn Public

    Long-timescale atomic dynamics: saddle search, NEB, OCI-NEB, and adaptive kinetic Monte Carlo.

    C++ 19 4

  2. pypotlib pypotlib Public

    Python bindings and ASE adapters for potlib

    Python 1

  3. potlibR potlibR Public

    Basic R helpers for potlib

    C++ 1

  4. atomicDists atomicDists Public

    A C++ library for distance calculations

    C++ 1

  5. otgpd_repro otgpd_repro Public

    OTGPD reproducer

    C++ 1

  6. mex_cuh2 mex_cuh2 Public

    A MATLAB interface to the CuH2 potential of the Jonsson group

    C

Repositories

Showing 10 of 12 repositories
  • eOn Public

    Long-timescale atomic dynamics: saddle search, NEB, OCI-NEB, and adaptive kinetic Monte Carlo.

    TheochemUI/eOn's past year of commit activity
    C++ 19 BSD-3-Clause 4 49 (1 issue needs help) 59 Updated Nov 1, 2026
  • fortran_cuh2_src Public

    Fortran source for a Copper Hydrogen potential

    TheochemUI/fortran_cuh2_src's past year of commit activity
    Fortran 0 BSD-3-Clause 0 0 0 Updated Jul 25, 2026
  • nbfc26 Public Forked from LCPQ/PTEROSOR_endofterm_workshop

    Website of the 2026 Nordic Baltic Femtochemistry Conference

    TheochemUI/nbfc26's past year of commit activity
    HTML 0 2 0 0 Updated Jul 7, 2026
  • pypotlib Public

    Python bindings and ASE adapters for potlib

    TheochemUI/pypotlib's past year of commit activity
    Python 1 MIT 0 4 0 Updated Jan 22, 2026
  • otgpd_repro Public

    OTGPD reproducer

    TheochemUI/otgpd_repro's past year of commit activity
    C++ 1 0 0 0 Updated Jan 21, 2026
  • gpr_sella_repro Public

    Reproduction repository for GPRD-Sella paper

    TheochemUI/gpr_sella_repro's past year of commit activity
    Fortran 0 0 0 0 Updated Jul 8, 2025
  • theochem-web Public Forked from gialev/gialev.github.io

    Theochem lab website

    TheochemUI/theochem-web's past year of commit activity
    SCSS 0 MIT 1 0 0 Updated Feb 4, 2025
  • legacy_eongit Public Forked from TheochemUI/eOn
    TheochemUI/legacy_eongit's past year of commit activity
    C++ 0 BSD-3-Clause 4 0 0 Updated Jul 30, 2024
  • eONpy Public

    Thin python bindings to the v2 eon client

    TheochemUI/eONpy's past year of commit activity
    Emacs Lisp 0 MIT 0 0 0 Updated Jun 21, 2024
  • potlibR Public

    Basic R helpers for potlib

    TheochemUI/potlibR's past year of commit activity
    C++ 1 MIT 0 0 0 Updated Nov 9, 2023
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