ajmedford / catmapLinks
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆13Updated 10 years ago
Alternatives and similar repositories for catmap
Users that are interested in catmap are comparing it to the libraries listed below
Sorting:
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- ☆67Updated 6 months ago
- ☆44Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- ☆69Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆62Updated 11 months ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- ☆53Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Site-Occupation Disorder☆45Updated 6 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- ASE interface for fully constant potential with VASP☆36Updated last year
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- A plugin to AiiDA for running simulations with VASP☆56Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 5 months ago
- Visualize vibrational modes from VASP calculations☆44Updated 9 months ago
- ☆36Updated 6 years ago
- ☆57Updated 3 years ago
- ☆31Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 3 weeks ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- ☆98Updated 11 months ago
- Band structure unfolding made easy!☆57Updated last week