title: A polymer dataset for accelerated property prediction and design.
abstract: Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate target of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. It will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.
authors.affiliation: Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.
authors.forename: Tran Doan
authors.identifier: http://orcid.org/0000-0002-8093-9426
authors.initials: TD
authors.lastname: Huan
authors.affiliation: Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.
authors.forename: Arun
authors.initials: A
authors.lastname: Mannodi-Kanakkithodi
authors.affiliation: Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.
authors.forename: Chiho
authors.initials: C
authors.lastname: Kim
authors.affiliation: Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.
authors.forename: Vinit
authors.initials: V
authors.lastname: Sharma
authors.affiliation: Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, 87545, New Mexico USA.
authors.forename: Ghanshyam
authors.initials: G
authors.lastname: Pilania
authors.affiliation: Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.
authors.forename: Rampi
authors.initials: R
authors.lastname: Ramprasad
mesh_terms: D004553:Electric Conductivity; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers