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    12 repositories

    • desorption

      Public
      Deep Neural Network Learning of Complex Binary Sorption Equilibria from Molecular Simulation Data
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•6•0•2•Updated Aug 2, 2024Aug 2, 2024

    • SorbNetX

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jul 17, 2024Jul 17, 2024

    • SorbIIT

      Public
      Python
      •0•0•0•0•Updated Feb 3, 2024Feb 3, 2024

    • PartialMolarProperties

      Public
      Partial molar properties from molecular simulation using multiple linear regression
      Fortran
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated Mar 28, 2023Mar 28, 2023

    • cp2kmdpy1

      Public
      Python
      •0•0•0•2•Updated Jun 22, 2022Jun 22, 2022

    • mcccs-proc

      Public
      Job execution and farming scripts for MCCCS-MN
      Python
      •0•1•0•0•Updated May 31, 2022May 31, 2022

    • GEMC_histogram_analysis

      Public
      An analysis package utilizing histograms to calculate accurate vapor and liquid coexistence densities, saturated vapor pressure, and compressibility factor from a Gibbs ensemble Monte Carlo trajectory for unary vapor--liquid equilibria near the critical point.
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Nov 9, 2021Nov 9, 2021

    • SorbMetaML

      Public
      Predicting hydrogen storage in nanoporous materials using meta-learning
      Jupyter Notebook
      •2•1•0•0•Updated Nov 3, 2021Nov 3, 2021

    • packmol

      Public
      Packmol
      Fortran
      •
      MIT License
      •54•0•0•0•Updated Oct 21, 2020Oct 21, 2020

    • SPP_Adsorption

      Public
      Supporting information for "Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: insights from molecular simulations"
      Fortran
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Oct 4, 2020Oct 4, 2020

    • VLE-Validation

      Public
      Assessing the quality of molecular simulations for vapor–liquid equilibria: An analysis of the TraPPE database
      Fortran
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 28, 2020May 28, 2020

    • MCCCS_DB

      Public
      Monte Carlo for Complex Chemical Systems - Data Bank
      GNU General Public License v3.0
      •1•3•0•0•Updated Sep 27, 2019Sep 27, 2019