Alternatives and similar repositories for pyIAST

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

• iRASPA / RUPTURA
  ☆39Updated 8 months ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆74Updated 6 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆70Updated 3 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆67Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆28Updated last month
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆47Updated 2 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆96Updated 3 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 7 months ago
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆18Updated last year
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated last week
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated 3 weeks ago
• fullmetalfelix / ML-CSC-tutorial
  ☆23Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated 2 months ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 3 weeks ago
• Chung-Research-Group / AIM
  AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling
  ☆12Updated 2 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• CMMRLab / LUNAR
  ☆44Updated last week
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆64Updated last year
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆34Updated last week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last month
• dgehringer / sqsgenerator
  A for finding optimized SQS structures tool written in C++
  ☆50Updated this week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated last month
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 4 years ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package. Online documentation available at:
  ☆70Updated this week