CorySimon / pyIASTLinks
Ideal Adsorbed Solution Theory
☆59Updated 4 years ago
Alternatives and similar repositories for pyIAST
Users that are interested in pyIAST are comparing it to the libraries listed below
Sorting:
- ☆39Updated 10 months ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- A framework for processing adsorption data and isotherm fitting☆78Updated 9 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆40Updated 9 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- General purpose tools for high-throughput catalysis☆98Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated 2 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆64Updated 8 months ago
- Tools to interface ChIMES with various external codes.☆23Updated 3 months ago
- Classical molecular simulation code☆145Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆57Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Python tools to handle CP2K output files☆45Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated this week
- ☆34Updated last year
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 4 years ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last month