CorySimon / pyIAST

Related projects ⓘ

Alternatives and complementary repositories for pyIAST

• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆22Updated last year
• iRASPA / RUPTURA
  ☆28Updated 5 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated this week
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆64Updated 3 months ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆49Updated this week
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆14Updated last month
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆33Updated this week
• gustavochm / sgtpy
  ☆38Updated last month
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆41Updated last week
• omidshy / aMD
  A collection of Python codes to calculate physical properties from molecular dynamics simulations.
  ☆11Updated 2 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…
  ☆64Updated 3 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆85Updated 4 months ago
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆20Updated last year
• st4sd / nanopore-adsorption-experiment
  Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.
  ☆10Updated last year
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆22Updated 5 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆11Updated 3 months ago
• ajmedford / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆13Updated 9 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆19Updated 3 years ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 4 months ago
• atomisticnet / aenet-lammps
  Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
  ☆9Updated 8 months ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆12Updated 2 years ago
• arm61 / pylj
  Teaching Utility for Classical Atomistic Simulation.
  ☆30Updated 3 months ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆33Updated 3 years ago
• symmy596 / SurfinPy
  Thermodynamic Phase Diagram Generator
  ☆52Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆47Updated 6 years ago
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆13Updated last year
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆13Updated 5 months ago