gusmaogabriels / mkin4pyLinks
A general linear model for microkinetic catalytic systems.
☆10Updated 2 years ago
Alternatives and similar repositories for mkin4py
Users that are interested in mkin4py are comparing it to the libraries listed below
Sorting:
- Course repository for 06-623☆13Updated 5 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Embedding module for VASP and tools for its use.☆10Updated 9 months ago
- PSA simulation code☆18Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 7 months ago
- ☆12Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated this week
- Effective mass calculation with DFT☆16Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆29Updated 3 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆28Updated 3 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated 2 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Updated 5 years ago
- Script to generate distorted perovskite structures☆12Updated last year
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆18Updated 9 years ago
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- ☆16Updated 11 months ago
- Automatic search for the most stable magnetic state of a given structure☆24Updated 2 years ago
- ☆21Updated 11 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 2 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago