Experimental vs Computational Data

[peterschindler]

How is the 'theoretical' tag determined?

Hi @KyuJung_Jun The theoretical tag comes from the ICSD database. If any of the matching ICSD structures is tagged as experimental, then we tag our material as theoretical: False. Right now, we don’t match to partial occupancy ICSD, although that is in the works. We also plan on adding more databases such as TCOD and PCOD, as well as the Pauling Files. For ordered structures, we use the structure matcher on the final MP structure as well as the initial structures to determine if they match t…

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