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    22 repositories

    • GALP

      Public
      GALA is an automated tool that identifies and fits guest binding sites from GCMC probability distributions in porous materials.
      Python
      •
      MIT License
      •1•2•0•0•Updated Dec 23, 2025Dec 23, 2025

    • raspa3-cube-to-pymatgen

      Public
      A lightweight Python tool to convert RASPA-3 density grid cube files into conventional Gaussian cube files compatible with pymatgen and other standard volumetric data readers.
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 14, 2025Dec 14, 2025

    • SETC-GAT

      Public
      Classify errors (i.e. relating to protons, charge, disorder) in periodic crystal structures, primarily metal-organic frameworks (MOF).
      Python
      •
      GNU General Public License v3.0
      •0•6•0•0•Updated Sep 3, 2025Sep 3, 2025

    • MEPO-ML

      Public
      A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
      Python
      •
      GNU General Public License v3.0
      •2•13•1•0•Updated Aug 26, 2025Aug 26, 2025

    • DeepAPD

      Public
      A graph neural network model for predicting adsorbate probability distributions in MOFs
      Python
      •
      MIT License
      •0•1•0•0•Updated Aug 19, 2025Aug 19, 2025

    • FastMC-1.4.0

      Public
      Fortran
      •0•1•0•0•Updated Jun 16, 2025Jun 16, 2025

    • CSD-cleaner

      Public
      Retrieve, clean, and convert CSD entries to CIFs with P1 symmetry
      Python
      •0•3•0•0•Updated May 14, 2025May 14, 2025

    • MOSAEC

      Public
      (M)OF(O)xidation(S)tate(A)nd(E)lectron(C)ount
      Python
      •
      GNU General Public License v3.0
      •0•9•0•0•Updated Apr 11, 2025Apr 11, 2025

    • MOSAEC-DB

      Public
      Compilation of code employed in the construction and analysis of the MOSAEC database.
      Python
      •
      Creative Commons Attribution 4.0 International
      •1•14•1•0•Updated Feb 6, 2025Feb 6, 2025

    • SAMOSA

      Public
      Structural Activation via Metal Oxidation State Analysis. A solvent removal protocol generating activated crystal structures from experimental crystallographic information.
      Python
      •
      GNU General Public License v3.0
      •2•5•0•0•Updated Jan 29, 2025Jan 29, 2025

    • REPEAT-Assigner

      Public
      Python
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Jan 14, 2025Jan 14, 2025

    • MOF-Dimension-Analyzer

      Public
      This repository contains a tool for calculating the dimensionality of MOFs from CIF files. Based on an earlier CSD version (created by S.B. Wiggin, CCDC, 2020-01-21), this version is updated to directly process CIF files and supports parallel execution for handling larger datasets more efficiently.
      Python
      •0•1•0•0•Updated Oct 4, 2024Oct 4, 2024

    • PCCC-MOF-Adsorption-Model

      Public
      This is a machine learning model to predict adsorption properties (CO2 working capacity and CO2/N2 selectivity) of MOFs under post-combustion carbon capture conditions. The model was trained on the ARC-MOF database.
      Python
      •
      MIT License
      •2•8•0•0•Updated Oct 9, 2023Oct 9, 2023

    • REPEAT

      Public
      This is a code to generate Repeating Electrostatic Potential Extracted ATomic (REPEAT) charges to periodic systems.
      C
      •
      MIT License
      •3•12•0•0•Updated Dec 20, 2022Dec 20, 2022

    • FastMC

      Public
      Fortran
      •0•2•1•0•Updated Dec 18, 2022Dec 18, 2022

    • Conversion-Codes

      Public
      Codes to perform file conversions
      Python
      •0•0•0•0•Updated Aug 12, 2022Aug 12, 2022

    • MOF-Descriptor-Codes

      Public
      A repository of codes to compute MOF descriptors
      Python
      •0•9•0•0•Updated Aug 9, 2022Aug 9, 2022

    • MOF-Diversity-Analysis

      Public
      This is a database of ~280,000 MOFs which have been either experimentally characterized or computationally generated, spanning all publicly available MOF databases. DFT-derived REPEAT charges are available for all MOFs
      Python
      •0•5•0•0•Updated Aug 8, 2022Aug 8, 2022

    • tobascco

      Public
      Python
      •
      GNU General Public License v2.0
      •5•3•0•0•Updated Jul 7, 2022Jul 7, 2022

    • CCDC-adsorbaphore-miner

      Public
      Python
      •0•1•0•0•Updated May 31, 2022May 31, 2022

    • genstruct

      Public
      Python
      •1•1•0•0•Updated May 26, 2022May 26, 2022

    • TheWooLabProjects

      Public
      0•0•0•0•Updated Feb 3, 2022Feb 3, 2022