Alternatives and similar repositories for mof_screen

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

• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆12Updated 2 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆26Updated last week
• ulissigroup / vasp-interactive
  ☆71Updated 2 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆32Updated 2 years ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆22Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆27Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 2 weeks 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 …
  ☆17Updated last year
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆14Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆30Updated 8 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 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…
  ☆59Updated last month
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• WilmerLab / mofun
  ☆24Updated 2 years ago
• DCoupry / autografs
  Python library for generation of MOFs, COFs, Zeolites...
  ☆33Updated 4 years ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆23Updated 7 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆42Updated 8 months ago
• iRASPA / RUPTURA
  ☆39Updated 10 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆61Updated 3 months ago
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆27Updated 3 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆39Updated 4 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆14Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆27Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated 2 weeks ago