Data-Driven Chemical Understanding with Bonding Analysis

When and Where

Nov 30, 2023
9:15am - 9:45am

Sheraton, Second Floor, Liberty B/C

Presenter

Janine George

Co-Author(s)

Janine George^1,2

Federal Institute for Materials Research and Testing (BAM)¹,Friedrich-Schiller-Universität Jena²

Abstract

Janine George^1,2

Federal Institute for Materials Research and Testing (BAM)¹,Friedrich-Schiller-Universität Jena²

Bonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics for materials.[1] More and more frequently, they are used as features in machine learning.[2,3] Implementations and algorithms (e.g., ChemEnv and LobsterEnv) for identifying these local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available.[4,5] Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale and for machine-learning approaches.[5,6] The latter relates to a general trend toward automation in density functional-based materials science.[7] The lecture will demonstrate how our tools, that assess local atomic environments, helped to test and develop heuristics and design rules and an intuitive understanding of materials. [5,8–11] References [1] J. George, G. Hautier, Trends Chem. 2021, 3, 86–95. [2] A. M. Ganose, A. Jain, MRS Commun. 2019, 9, 874–881. [3] J. George, G. Hautier, A. P. Bartók, G. Csányi, V. L. Deringer, J. Chem. Phys. 2020, 153, 044104. [4] D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G.-M. Rignanese, X. Gonze, G. Hautier, Acta Cryst B 2020, 76, 683–695. [5] J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, ChemPlusChem 2022, e202200123, DOI: 10.1002/cplu.202200123. [6] “LobsterPy,” can be found under https://github.com/JaGeo/LobsterPy, 2022. [7] J. George, Trends Chem. 2021, 3, 697–699. [8] W. Chen, J. George, J. B. Varley, G.-M. Rignanese, G. Hautier, Npj Comput. Mater. 2019, 5, 72. [9] D. Dahliah, G. Brunin, J. George, V.-A. Ha, G.-M. Rignanese, G. Hautier, Energy Environ. Sci. 2021, 14, 5057–5073. [10] A. A. Naik, C. Ertural, N. Dhamrait, P. Benner, J. George, 2023, DOI 10.48550/arxiv.2304.02726. [11] P. Benner, J. George, In Preparation 2023.