3 papers
cond-mat.mtrl-sci2026
Machine Learning Materials Properties by Encoding Orbital-Projected Density of States
Paulo Pires, Pierre-Paul De Breuck, Mauro Fava +2
Graph neural networks have become the dominant machine-learning architecture for predicting materials properties from crystal structures. Yet the initialization of atomic node feat…
cond-mat.mtrl-sci2026
Structural chirality measurements and computation of handedness in periodic solids
Fernando Gómez-Ortiz, Mauro Fava, Emma E. McCabe +2
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff d…
cond-mat.mtrl-sci2025
Handedness selection and hysteresis of chiral orders in crystals
Mauro Fava, Aldo H. Romero, Eric Bousquet
A phase transition can drive the spontaneous emergence of chiral orders in crystals below a critical temperature. However, selecting either a right- or a left-handed phase with the…