Ji Qi

Magic Number of "max_sites=-20" in MP2020Compatibility Leads to Hidden Error

1

**Is your feature request related to a problem? Please describe.** Yes. The current get_adjustments() function in MP2020Compatibility fails to get the correct energy adjustments for compositions with over 20 atoms...

M3GNetSite describer; DIRECT samples smallest cells possible

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## Summary Addition of functionalities for DIRECT sampling and describer. All are covered by tests. Major changes: - Add M3GNetSite as a describer. - Add "smallest" and "random" as `selection_criteria`...

Potential fails to predict structure without threebody interaction in threebody cutoff of 4 Å

5

Hi, I'm reporting that the current M3GNet Potential cannot predict structures without threebody interactions within the threebody cutoff of 4 Å. I believe this is not a desired behavior. Part...