Alternatives and similar repositories for pywindow

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

• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆31Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆58Updated 3 weeks ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆60Updated 10 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆56Updated 7 months ago
• nlesc-nano / CAT
  A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
  ☆20Updated 4 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• WilmerLab / mofun
  ☆24Updated 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 6 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 7 months ago
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆25Updated 3 months ago
• qcscine / chemoton
  ☆53Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 9 months ago
• tobacco-mofs / tobacco_1.0
  ☆18Updated 8 years ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆42Updated 2 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated last year
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 4 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆41Updated 2 years ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated last year
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆20Updated last month
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆14Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• lcmd-epfl / cell2mol
  ☆26Updated this week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago