Alternatives and similar repositories for mofun

Users that are interested in mofun are comparing it to the libraries listed below

• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated 2 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆32Updated 2 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆23Updated 8 months ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆14Updated 2 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated 3 weeks ago
• uowoolab / MOSAEC-DB
  Compilation of code employed in the construction and analysis of the MOSAEC database.
  ☆13Updated 9 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• mtap-research / data-repository
  Simulation data, analysis notebook, and codes to reproduce our work
  ☆11Updated 4 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆38Updated last month
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated last month
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆18Updated last year
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆20Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆28Updated 4 months ago
• coudertlab / CoRE-MOF
  CoRE-MOF as a Python package
  ☆21Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆12Updated 2 years ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆44Updated this week
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated last week
• Au-4 / mofchecker_2.0
  Licensed under Academic Non-Commercial Share-Alike License
  ☆16Updated 3 months ago
• iRASPA / RUPTURA
  ☆39Updated 10 months ago
• lsmo-epfl / aiida-lsmo
  AiiDA workflows for the LSMO laboratory at EPFL
  ☆10Updated 2 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 5 years ago