2 papers
cs.LG2025
PRISM: Periodic Representation with multIscale and Similarity graph Modelling for enhanced crystal structure property prediction
Ãlex Solé, Albert Mosella-Montoro, Joan Cardona +4
Crystal structures are characterised by repeating atomic patterns within unit cells across three-dimensional space, posing unique challenges for graph-based representation learning…
cs.LG2025
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation
Ãlex Solé, Albert Mosella-Montoro, Joan Cardona +4
In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capt…