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xiaohang007 / SLICES

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications]
https://www.nature.com/articles/s41467-023-42870-7
GNU Lesser General Public License v2.1
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Not working with TMDCs #8

Closed abdalazizrashid closed 3 months ago

abdalazizrashid commented 3 months ago

I tried couple TMDCs (mp-1023936, mp-2815) and kept getting TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'

xiaohang007 commented 3 months ago

Thank you for your interest in our work. The current decoding (reconstruction) algorithm of SLICES does not function for low-dimensional materials. This limitation arises because the initial step of our algorithm relies on Eon's graph theory method, which does not support low-dimensional crystal structures. Eon's method only works on fully-connected crystal graphs where the rank of translation vectors is not lower than 3. Transition metal dichalcogenides (TMDCs), being 2D materials, have a translation vector rank of 2 (<3), making it impossible to construct a 3D embedding using Eon's method. We are actively developing a SLICES decoding algorithm that will support low-dimensional materials. So, stay tuned.

abdalazizrashid commented 3 months ago

Thanks, appreciate your response