joelager / Electrocatalysis-microkinetic-analysis
Microkinetic models for electrochemical CO stripping and hydrogen oxidation
☆13Updated 4 years ago
Alternatives and similar repositories for Electrocatalysis-microkinetic-analysis:
Users that are interested in Electrocatalysis-microkinetic-analysis are comparing it to the libraries listed below
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆27Updated 4 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆25Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 4 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 7 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- ☆41Updated 6 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 3 years ago
- ☆25Updated 3 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 3 weeks ago
- ☆19Updated 5 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆29Updated 2 weeks ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- ☆25Updated 2 years ago
- some toolkits for VASP☆29Updated 3 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- ☆15Updated 5 years ago
- ☆50Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago