ajmedford / catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
☆13Updated 8 years ago
Related projects: ⓘ
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- ☆40Updated 6 years ago
- A... M... L...☆45Updated 2 years ago
- ☆58Updated last year
- Band structure unfolding made easy!☆42Updated 3 weeks ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆13Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆19Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆21Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆46Updated 4 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 4 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆22Updated last week
- A python class for parsing VASP XDATCAR from molecular dynamics☆22Updated last week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆42Updated 5 months ago
- ASE interface for fully constant potential with VASP☆23Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆52Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆28Updated 8 months ago
- Defect analysis modules for pymatgen☆38Updated this week
- ☆35Updated 4 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆39Updated 4 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 4 months ago
- ☆44Updated 2 years ago
- Active Learning for Machine Learning Potentials☆42Updated 4 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆41Updated last month
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆12Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 7 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆45Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago