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Achievement: Arctic Code Vault ContributorAchievement: Pull Shark

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  • DistanceDistributionDescriptors Public

    Smeared radial distribution 3D descriptors

    Python 1 MIT License Updated Feb 7, 2024

  • mgl Public

    Forked from nglviewer/ngl

    WebGL molecule viewer

    TypeScript MIT License Updated Nov 22, 2023

  • RollPy Public

    Python module to handle discrete random variables

    Python GNU General Public License v3.0 Updated Mar 17, 2023

  • HyperView Public

    Intuitive and lightweight Hyperspectral Raman microscopy viewer

    JavaScript 1 MIT License Updated Dec 22, 2022

  • schnetzblpack Public

    Forked from atomistic-machine-learning/schnetpack

    SchNetZBLPack - SchNet made convenient, now with ZBL correction

    Python Other Updated May 12, 2022

  • grrmlog_parser Public

    Forked from scan-team/grrmlog_parser
    Python MIT License Updated Feb 10, 2022

  • rank-greville Public

    Recursive least squares solver in Python3, based on rank-decomposition and inspired by Greville's algorithm

    Python 4 1 GNU Lesser General Public License v3.0 Updated Nov 8, 2020

  • chemopt Public

    Forked from mcocdawc/chemopt

    Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.

    Python GNU Lesser General Public License v3.0 Updated Nov 2, 2020

  • ChemCat Public

    Concatenate chemical structures easily

    Python GNU Lesser General Public License v3.0 Updated Oct 17, 2020

  • ASANN Public

    Anisotropically corrected Solid-Angle based Nearest-Neighbors identification

    Python GNU Lesser General Public License v3.0 Updated Jun 21, 2020

  • Gauss-Jordan_GF2 Public

    Forward and backward Gauss-Jordan elimination steps in GF(2) for Python3

    Python 1 Updated May 19, 2020

  • PyEnergyDiagrams Public

    Forked from giacomomarchioro/PyEnergyDiagrams

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

    Python MIT License Updated Feb 1, 2020

  • cp2k Public

    Forked from cp2k/cp2k

    Quantum chemistry and solid state physics software package (with ALMO for metals (i.e. S-ALMO, or mixed-state ALMO) patch)

    Fortran GNU General Public License v2.0 Updated Dec 7, 2019

  • goset Public

    Symlink bookmark manager for Bash

    GNU General Public License v3.0 Updated Feb 3, 2018

  • ROC-calculator-for-MOE-docking Public

    Very basic Python 3 script computing and displaying ROC properties (curve, AUC) from MOE docking database in .txt format

    Python 1 GNU General Public License v3.0 Updated Jan 25, 2017

  • Divers Public

    Just some stuff I could need one day

    Updated Dec 9, 2016