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autoSKZCAM
is a computational framework for performing accurate yet efficient predictions of ionic surfaces.
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autoSKZCAM
is highly flexible, currently supporting two popular quantum chemistry codes: MRCC and ORCA, combining an arbitrary number electrostatic and mechanical embedding ONIOM layers. -
autoSKZCAM
is powered by QuAcc and provides pre-made surface chemistry workflows that can be efficiently dispatched (and restarted) anywhere: locally, HPC, the cloud, or any combination thereof.