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Achievements

Achievement: QuickdrawAchievement: Pair ExtraordinaireAchievement: Starstruckx2Achievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

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  • crest Public

    Forked from crest-lab/crest

    Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

    Fortran GNU Lesser General Public License v3.0 Updated Sep 28, 2024

  • chemprop Public

    Forked from chemprop/chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Python Other Updated Sep 24, 2024

  • ConfSolv Public

    Forked from PattanaikL/conf_solv

    Prediction of conformer free energies in solution with deep learning.

    Python MIT License Updated Sep 17, 2024

  • vibtools Public

    Tools related to IR spectra calculation in the doubly-harmonic approximation

    Fortran 3 MIT License Updated Sep 6, 2024

  • crest-feedstock Public

    Forked from conda-forge/crest-feedstock

    A conda-smithy repository for crest.

    BSD 3-Clause "New" or "Revised" License Updated Aug 29, 2024

  • tblite Public

    Forked from tblite/tblite

    Light-weight tight-binding framework

    Fortran GNU Lesser General Public License v3.0 Updated Aug 27, 2024

  • gfn0 Public

    Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

    Fortran 7 3 GNU Lesser General Public License v3.0 Updated Aug 27, 2024

  • gfnff Public

    A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.

    Fortran 7 2 GNU Lesser General Public License v3.0 Updated Aug 27, 2024

  • xtb Public

    Forked from grimme-lab/xtb

    Semiempirical Extended Tight-Binding Program Package

    Fortran GNU Lesser General Public License v3.0 Updated Jul 25, 2024

  • newspecmatch Public

    Forked from grimme-lab/newspecmatch

    A small tool for the quantitativ comparison of IR spectra.

    Fortran 1 GNU General Public License v3.0 Updated Jul 23, 2024

  • dftbplus Public

    Forked from dftbplus/dftbplus

    DFTB+ general package for performing fast atomistic simulations

    Fortran Other Updated Mar 23, 2023

  • xtb_docs Public

    Forked from grimme-lab/xtb_docs
    Python Creative Commons Attribution Share Alike 4.0 International Updated Dec 7, 2022

  • PyEnergyDiagrams Public

    Forked from giacomomarchioro/PyEnergyDiagrams

    This is a simple script to plot energy profile diagrams using Python and matplotlib.

    Python MIT License Updated Sep 29, 2022

  • fprettify Public

    Forked from fortran-lang/fprettify

    auto-formatter for modern fortran source code

    Python Other Updated Nov 25, 2021

  • kallisto Public

    Forked from AstraZeneca/kallisto

    The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling hel…

    Python Apache License 2.0 Updated Feb 8, 2021

  • spectramod Public

    Small self-contained Fortran module for reading and modifying IR spectra

    Fortran Updated Aug 5, 2020

  • shortestpaths Public

    Some well-known algorithms for finding the shortest path(s) between two vertices in a graph.

    graph-algorithms graph-theory
    Go 4 MIT License Updated May 4, 2020