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mqcomplab

MQ Lab software and projects

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  1. MultipleComparisons MultipleComparisons Public

    Python 31 10

  2. iSIM iSIM Public

    Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

    Jupyter Notebook 20 8

  3. MDANCE MDANCE Public

    MDANCE is a flexible n-ary clustering package for all applications.

    Python 17 4

  4. PRIME PRIME Public

    protein structure prediction with precision

    Python 9 1

  5. Fanpy Fanpy Public

    Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

    Python 7 4

  6. GemCC_Data GemCC_Data Public

    Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

    4 1

Repositories

Showing 10 of 13 repositories
  • Fanpy Public

    Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

    mqcomplab/Fanpy’s past year of commit activity
    Python 7 4 0 3 Updated Jun 17, 2024
  • MDANCE Public

    MDANCE is a flexible n-ary clustering package for all applications.

    mqcomplab/MDANCE’s past year of commit activity
    Python 17 MIT 4 0 0 Updated May 14, 2024
  • PRIME Public

    protein structure prediction with precision

    mqcomplab/PRIME’s past year of commit activity
    Python 9 MIT 1 0 0 Updated May 14, 2024
  • iSIM Public

    Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

    mqcomplab/iSIM’s past year of commit activity
    Jupyter Notebook 20 8 1 1 Updated May 11, 2024
  • esim Public
    mqcomplab/esim’s past year of commit activity
    Python 0 1 0 0 Updated Jan 17, 2024
  • fanpt_scripts Public

    scripts to run fanpt calculations

    mqcomplab/fanpt_scripts’s past year of commit activity
    0 1 0 0 Updated Dec 13, 2023
  • GemCC_Data Public

    Results from newly proposed Geminal-based Coupled Cluster wavefunctions with 1-reference orbitals for strongly correlated systems.

    mqcomplab/GemCC_Data’s past year of commit activity
    4 1 0 0 Updated Sep 10, 2023
  • SIE_descriptors Public

    quantifying specific ion effects through charge transfer models

    mqcomplab/SIE_descriptors’s past year of commit activity
    Python 3 MIT 1 0 0 Updated Apr 16, 2023
  • MultipleComparisons Public
    mqcomplab/MultipleComparisons’s past year of commit activity
    Python 31 GPL-3.0 10 2 0 Updated Mar 18, 2022
  • ChemDiversity Public
    mqcomplab/ChemDiversity’s past year of commit activity
    Python 2 2 0 0 Updated Oct 8, 2021
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