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Geometry optimization #3

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pmorerio opened this issue Jun 30, 2023 · 0 comments
Open

Geometry optimization #3

pmorerio opened this issue Jun 30, 2023 · 0 comments

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@pmorerio
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Hi,
first of all thanks for the scripts.
I see all structures optimized with ANI2x are already in .xyz files.
Can you also share the scripts used for geometric optimization of such structures?
More in detail, I read from the paper you use LBFGS (from ase, python), I was interested in the optimization details (e.g. fmax and others)

Thank you very much for your time
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@pmorerio