Alternatives and similar repositories for pymser:

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

• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆24Updated last year
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆52Updated this week
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆13Updated 3 weeks ago
• mtap-research / CoRE-MOF-Tools
  ☆13Updated this week
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆9Updated 6 months ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated last month
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 3 months ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆49Updated 2 weeks ago
• mtap-research / PACMAN-charge
  ☆17Updated 4 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 8 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆14Updated 3 weeks ago
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆47Updated last week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• iRASPA / RUPTURA
  ☆31Updated last month
• ulissigroup / charge-density-models
  ☆11Updated last year
• CMMRLab / LUNAR
  ☆28Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last month
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆25Updated 9 months ago
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆20Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• WilmerLab / mofun
  ☆21Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 5 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆24Updated this week
• lsmo-epfl / aiida-lsmo
  AiiDA workflows for the LSMO laboratory at EPFL
  ☆10Updated last year