Papers ADP Prediction
“ADP Prediction” 태그가 달린 논문 2편 · 필터 해제
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
2025-01-30
· Àlex Solé, Albert Mosella-Montoro, Joan Cardona, Silvia Gómez-Coca 외
In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting therma…
ADP PredictionBand GapData AugmentationFormation Energy+2Complete and Efficient Graph Transformers for Crystal Material Property Prediction
2024-03-18
· Keqiang Yan, Cong Fu, Xiaofeng Qian, Xiaoning Qian 외
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometr…
ADP PredictionGraph Representation LearningProperty PredictionRepresentation Learning
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