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cond-mat.mtrl-sci2021★ 1 cited
Quantifying Free-volume Topology in Atomistic Structures Through a Combination of Voxelization and Graph Theory
James Chapman, Nir Goldman
We introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage wo…
cs.LG2021★ 5 cited
Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy
Tim Hsu, Tuan Anh Pham, Nathan Keilbart +6
Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does n…