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
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated last month
- PSA simulation code☆17Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 8 months ago
- Effective mass calculation with DFT☆16Updated 11 months ago
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Embedding module for VASP and tools for its use.☆10Updated 6 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- ☆22Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- ☆12Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- Site-Occupation Disorder☆44Updated 4 months ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago