Transition States Algorithms for the AFLOW Encyclopedia of Crystallographic Prototypes
Abstract
The AFLOW Encyclopedia of Crystallographic Prototypes is a highly-curated library contain-ing complete crystallographic informationabout a wide variety of common crystallographicprototypes of interest to materials scientists and engineers, including lists of compoundssharing the same prototype. The Encyclopedia also contains a set of online tools for thegeneration and manipulation of crystalstructures, allowing researchers to make changesin crystal size, shape, density, and composition. Finally the Encyclopedia represents aninvaluable tool in computational materials science and crystallography for researchers en-tering the field of materials optimization and discovery. This project aims i. to developtools for#discovery of transition pathways between prototypes#, so critical for kinetics andmaterials-aging problems, and ii. to extend the Encyclopedia by adding new curated struc-tures, tools, and tutorials. All new material will include tutorials and continuous onlineupdates of the Encyclopedia immediately upon completion. Periodically theaccumulatedresults be detailed in journal articles.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Nov 08, 2024
- Source ID
- N000142412502
Entities
People
- Stefano Curtarolo
Organizations
- Duke University
- Office of Naval Research
- United States Navy