ajmedford / catmap
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
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- ☆41Updated 6 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- ☆66Updated last year
- ☆36Updated 5 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- ☆47Updated 11 months ago
- A... M... L...☆48Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- ☆36Updated 5 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Visualize vibrational modes from VASP calculations☆39Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- Defect analysis modules for pymatgen☆47Updated last week
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago