Alternatives and similar repositories for mofun

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

• lcmd-epfl / cell2mol
  ☆26Updated last week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last month
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆27Updated last year
• duartegroup / metallicious
  ☆17Updated 7 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago
• coudertlab / CoRE-MOF
  CoRE-MOF as a Python package
  ☆16Updated 6 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated 7 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆12Updated 2 years ago
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆16Updated last year
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated last month
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated 6 months ago
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆12Updated 7 months ago
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆11Updated last month
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆28Updated 8 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated 3 weeks ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 11 months ago
• mtap-research / PACMAN-charge
  ☆21Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆37Updated 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…
  ☆17Updated 11 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated this week
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago