1 citations · 1 across the 1 of their papers we have counts for
6 papers
By how much can closed-loop frameworks accelerate computational materials discovery?
Lance Kavalsky, Vinay I. Hegde, Eric Muckley +3
The implementation of automation and machine learning surrogatization within closed-loop computational workflows is an increasingly popular approach to accelerate materials discove…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction
Maximilian Amsler, Logan Ward, Vinay I. Hegde +3
We report the computational investigation of a series of ternary XYZ and XYZ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compos…
Network analysis of synthesizable materials discovery
Muratahan Aykol, Vinay I. Hegde, Linda Hung +4
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that de…
Exploring the high-pressure materials genome
Maximilian Amsler, Vinay I. Hegde, Steven D. Jacobsen +1
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab init…
Designing and discovering a new family of semiconducting quaternary Heusler compounds based on the 18-electron rule
Jiangang He, S. Shahab Naghavi, Vinay I. Hegde +2
Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compo…