microsoft/Graphormer

About Periodic boundary condition invariance

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#137 创建于 2022年9月22日

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good first issue

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描述

For general MPNN as CGCNN and Schnet, crystal graph as multi-graph is invariant under different supercell. I wonder if Graphormer can achieve the same invariance. More specifically, will the results of a unit cell input structure and a supercell structure of Graphormer keep the same? I don't think it achieve pbc invariance as the graph is changed for different supercell. I'm surprised that Graphormer can performs excellent not only molecules but also crystals! Thanks.

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