Alternatives and similar repositories for mofun

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

• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 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…
  ☆19Updated 3 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years 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 months ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• mtap-research / data-repository
  Simulation data, analysis notebook, and codes to reproduce our work
  ☆11Updated last week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated 3 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated last year
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 9 months ago
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆28Updated 3 weeks ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆20Updated last month
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆21Updated last week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆38Updated last year
• 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
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆14Updated last week
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆36Updated last week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆32Updated this week
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆11Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆43Updated last week
• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆63Updated last month