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Atomic Simulation Recipes-A Python Framework and Library for Automated Workflows

Morten Gjerding,Thorbjorn Skovhus,Asbjorn Rasmussen,Fabian Bertoldo,Ask Hjorth Larsen,Jens Jorgen Mortensen,Kristian Sommer Thygesen

Computational Materials Science（2021）

Cited 38|Views11
Key words
High-throughput,Database,Data provenance,Workflow,Python,Materials computation,Density functional theory
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