ajmedford / catmapLinks
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆13Updated 9 years ago
Alternatives and similar repositories for catmap
Users that are interested in catmap are comparing it to the libraries listed below
Sorting:
- ☆57Updated 3 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 2 months ago
- ☆47Updated 10 months ago
- ☆42Updated 7 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- A... M... L...☆50Updated 3 years ago
- ☆56Updated 3 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated 3 weeks ago
- ☆89Updated 8 months ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- ☆67Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Derivative structure enumeration library☆76Updated 8 months ago
- Defect analysis modules for pymatgen☆53Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- A plugin to AiiDA for running simulations with VASP☆55Updated this week
- ☆28Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Python package to analyse the structural dynamics of perovskites☆44Updated 7 months ago
- ☆36Updated 5 years ago
- Visualize vibrational modes from VASP calculations☆42Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆61Updated 6 years ago