Alternatives and similar repositories for pyIAST:

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

• iRASPA / RUPTURA
  ☆31Updated 2 weeks ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆22Updated last year
• gustavochm / sgtpy
  ☆41Updated 3 months ago
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆66Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated 2 weeks ago
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆24Updated 5 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆65Updated 6 months ago
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆12Updated this week
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated last year
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆13Updated last year
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆20Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆34Updated 3 years ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆36Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆56Updated 5 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆87Updated 7 months ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 6 months ago
• by-student-2017 / lammps_education_reaxff_win
  ☆34Updated last month
• st4sd / nanopore-adsorption-experiment
  Simulates molecular adsorption and diffusion on nanoporous materials.
  ☆10Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆39Updated last year
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆25Updated 2 years ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆49Updated this week
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆44Updated 4 years ago
• potfit / potfit
  potfit force-matching code
  ☆34Updated 11 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆61Updated this week
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆42Updated last month