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:
- A... M... L...☆49Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆41Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆59Updated 3 weeks ago
- ☆44Updated 8 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆49Updated 2 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 9 months ago
- ☆67Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- ASE interface for fully constant potential with VASP☆34Updated 8 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week
- Band structure unfolding made easy!☆53Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Site-Occupation Disorder☆41Updated 2 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆27Updated 2 years ago