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Published 20 hours ago • verified publisher icon materialsproject

Generating unique displacements with EnumLibAdaptor

Open nhew1994 opened this issue 6 months ago • 0 comments

Feature Requested

From this paper (https://www.sciencedirect.com/science/article/pii/S0927025617302069?via%3Dihub), it looks like enumlib should be able to enumerate unique displacements as well. Can this be implemented in pymatgen?

Proposed Solution

Implement this feature in the class EnumlibAdaptor.

Relevant Information

https://www.sciencedirect.com/science/article/pii/S0927025617302069?via%3Dihub

nhew1994 avatar Aug 20 '24 15:08 nhew1994