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According to the article, allegro's performance in QM9 is very excellent. Since QM9 contains molecules with different atomic numbers, it only has one target for energy. Therefore, some parameters in configs need to be changed, but after reading the following Discussion, #179
I am still not completely sure about the configs file of qm9.
configs for qm9
What is the form of the unforced extxyz file read by allegro?
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According to the article, allegro's performance in QM9 is very excellent. Since QM9 contains molecules with different atomic numbers, it only has one target for energy. Therefore, some parameters in configs need to be changed, but after reading the following Discussion,
#179
I am still not completely sure about the configs file of qm9.
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