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Published 20 hours ago • verified publisher icon grimme-lab

xTB inputs for benchmarking

Open foxtran opened this issue 7 months ago • 2 comments

Is there any good inputs for checking xTB speed?

foxtran avatar Apr 09 '25 16:04 foxtran

Unfortunately, we do not have any test sets for profiling.

marvinfriede avatar Apr 10 '25 08:04 marvinfriede

There is an archive with some structures from 30 to 6000 atoms.

0090_0030xWATER.xyz was taken from https://ravel.pctc.uni-kiel.de/research-topics/ttm2-f-water-clusters/ 0417_0139xWATER.xyz 0570_0190xWATER.xyz, 0711_0237xWATER.xyz, 0909_0303xWATER.xyz, 1707_0569xWATER.xyz were taken from http://www.ergoscf.org/xyz/h2o.php GluAla.xyz's were taken from http://www.ergoscf.org/xyz/gluala.php

bench.xyz.zip

foxtran avatar Apr 20 '25 08:04 foxtran