[ase-users] Geometries of G2-1 test set

[Sharma, Abhiraj]

Hello,

I am a PhD student in Georgia Institute of Technology. Recently, I have come across some properites of G2 test set in a paper https://doi.org/10.1063/1.473182. In order to verfiy the results, I wanted to run the systems myself for which I thought of using ASE to get the geometries. I got to know of a repository https://gitlab.com/ase/ase/-/blob/master/ase/collections/g2.json which has geometries of molecules in this test set. I just want to check if the values in the repository are standard values used in papers/tests and by what method are these values obtained?

Many thanks!




Sincerely,

Abhiraj Sharma


PhD. Student

School of Civil and Environmental Engineering

Georgia Institute of Technology
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