Is there a way to calculate cohesive energy?

I’m wondering whether there’s a way to calculate cohesive energy, which is defined by total energy of the bulk - total energy of the atoms? If yes, then which total energy should I query for the atoms since elements exist with multiple structures? (Should I query the most stable one?) Maybe there is already an implementation of this that I can directly query, e.g. decomposition energy with respect to decomposition to elements?


Hi @IsaacParker,

Sorry for the delay in responding, it’s been busy over here :slight_smile:

If you’re using our API and pymatgen, there’s actually an easy way to get this data already:

Hope this helps!


This is great! Many thanks!!

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