A methodology to generate crystal-based molecular structures for atomistic simulations.

We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal 'slabs' with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code,Los Alamos Crystal Cut(LCC), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript. Creative Commons Attribution license.

Citation

Christian F A Negre, Andrew Alvarado, Himanshu Singh, Joshua Finkelstein, Enrique Martinez, Romain Perriot. A methodology to generate crystal-based molecular structures for atomistic simulations. Journal of physics. Condensed matter : an Institute of Physics journal. 2023 Mar 24;35(22)

PMID: 36889001

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