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kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier
This python module implements an approximate theory for calculating adsorbate-adsorbate interactions based on relative shifts of d-band center. Currently only works with files from QuantumEspresso …
Forked from SUNCAT-Center/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
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