ikowalec
PDRA at Cardiff University. Working on CO2 hydrogenation to fuel using modern DFT methods. Software packages in use: ASE, FHI-aims, CatLearn
Pinned Repositories
carmm-docs
Documentation for the Cardiff Molecular Modelling software package
CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
ikowalec.github.io
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
software
General scripts for everyday use
CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
carmm
Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
external_examples
Example scripts and Jupyter notebooks that complement the code presented in our repositories.
surface_sym
Tools for creating surface configurations of adsorbates
ikowalec's Repositories
ikowalec/ikowalec.github.io
ikowalec/carmm-docs
Documentation for the Cardiff Molecular Modelling software package
ikowalec/PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
ikowalec/software
General scripts for everyday use
ikowalec/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.