catchemi
(link): A tool to compute energies from the Newns-Anderson model along with different orthogonalization schemes. See this paper for more details on the implementation and this paper for an application to single-atom alloys.coeffnet
(link): Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network. See this paper for details on implementation.catmap
(link): Implementation of the numbers-solver for solving a steady-state micro-kinetic model. See this paper for details about the implementation.tpd-analyse
(link): Implementation of a tool to analyse TPD spectra. See this paper for details about the implementation.aiida-ase
(link): AiiDA plugin for ASE.
sudarshanv01 / newns-anderson Goto Github PK
View Code? Open in Web Editor NEWScripts to use CatChemi to generate figure for thje manuscript "Limits to scaling relations betwen adsorption energies?"
Home Page: https://aip.scitation.org/doi/full/10.1063/5.0096625