8 citations · 9 across the 8 of their papers we have counts for
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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…
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…
Structural chirality and related properties in the periodic inorganic solids: Review and perspectives
Eric Bousquet, Mauro Fava, Zachary Romestan +3
Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequenc…
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…
A phonon-driven mechanism for an emergent and reversible chirality in crystals
Mauro Fava, Emma McCabe, Aldo H. Romero +1
We demonstrate through first-principles calculations applied to the KNiO crystal that a structural phase transition from an achiral to a chiral phase can be mediated by…
Ferroelectricity and chirality in the PbGeO crystal
Mauro Fava, William Lafargue-Dit-Hauret, Aldo H. Romero +1
We study from first-principles calculations the ferroelectric structural phase transition of PbGeO crystal. The calculations of phonons and Born effective charges of…