6 papers · 1 filter
Efficient Materials Informatics between Rockets and Electrons
Adam M. Krajewski
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously emb…
Efficient Structure-Informed Featurization and Property Prediction of Ordered, Dilute, and Random Atomic Structures
Adam M. Krajewski, Jonathan W. Siegel, Zi-Kui Liu
Structure-informed materials informatics is a rapidly evolving discipline of materials science relying on the featurization of atomic structures or configurations to construct vect…
MaterialsMap: A CALPHAD-Based Tool to Design Composition Pathways through feasibility map for Desired Dissimilar Materials, demonstrated with RSW Joining of Ag-Al-Cu
Hui Sun, Bo Pan, Zhening Yang +6
Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase…
nimCSO: A Nim package for Compositional Space Optimization
Adam M. Krajewski, Arindam Debnath, Wesley F. Reinhart +2
nimCSO is a high-performance tool implementing several methods for selecting components (data dimensions) in compositional datasets, which optimize the data availability and densit…
Efficient Generation of Grids and Traversal Graphs in Compositional Spaces towards Exploration and Path Planning
Adam M. Krajewski, Allison M. Beese, Wesley F. Reinhart +1
Many disciplines of science and engineering deal with problems related to compositions, ranging from chemical compositions in materials science to portfolio compositions in economi…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…