769 citations · 1.1k across the 6 of their papers we have counts for
6 papers
CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment
Suvo Banik, Debdas Dhabal, Henry Chan +4
Machine learning models and applications in materials design and discovery typically involve the use of feature representations or "descriptors" followed by a learning algorithm th…
Nature of the anomalies in the supercooled liquid state of the mW model of water
Vincent Holten, David T. Limmer, Valeria Molinero +1
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply inc…
The Rise and Fall of Anomalies in Tetrahedral Liquids
Waldemar Hujo, B. Shadrack Jabes, Varun K. Rana +2
The thermodynamic liquid-state anomalies and associated structural changes of the Stillinger-Weber family of liquids are mapped out as a function of the degree of tetrahedrality of…
Structural transformation in supercooled water controls the crystallization rate of ice
Emily B. Moore, Valeria Molinero
One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed e…
Water modeled as an intermediate element between carbon and silicon
Valeria Molinero, Emily B. Moore
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression…
Tuning of tetrahedrality in a silicon potential yields a series of monatomic (metal-like) glassformers of very high fragility
Valeria Molinero, Srikanth Sastry, C. Austen Angell
We obtain monatomic glass formers in simulations by modifying the tetrahedral character in a silicon potential to explore a triple point zone between potentials favoring diamond (d…