GraSPI: Extensible software for the graph-based quantification of morphology in organic electronics

Devyani Jivani; Jaroslaw Zola; Baskar Ganapathysubramanian; Olga Wodo

doi:10.1016/j.softx.2021.100969

GraSPI: Extensible software for the graph-based quantification of morphology in organic electronics

Devyani Jivani
, Jaroslaw Zola
, Baskar Ganapathysubramanian
, Olga Wodo

SUNY Buffalo
Iowa State University

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

We describe GraSPI - extensible graph-based software implemented as a C/C++ package. GraSPI computes a large set of descriptors relevant to organic electronics given a segmented 2D or 3D microstructure. The package represents a microstructure as an equivalent graph and harnesses algorithms from graph theory to compute those descriptors efficiently. It also includes a suite of tools for converting data between various formats and post-processing the raw results from the graph analysis. Herein, we provide illustrative examples of GraSPI's capabilities in extracting microstructure descriptors and demonstrate the advantages that a graph-based approach affords via computational complexity analysis.

Original language	English
Article number	100969
Journal	SoftwareX
Volume	17
DOIs	https://doi.org/10.1016/j.softx.2021.100969
State	Published - Jan 2022

Keywords

Graph theory
Materials informatics
Microstructure descriptors
Organic photovoltaics

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10.1016/j.softx.2021.100969

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title = "GraSPI: Extensible software for the graph-based quantification of morphology in organic electronics",

abstract = "We describe GraSPI - extensible graph-based software implemented as a C/C++ package. GraSPI computes a large set of descriptors relevant to organic electronics given a segmented 2D or 3D microstructure. The package represents a microstructure as an equivalent graph and harnesses algorithms from graph theory to compute those descriptors efficiently. It also includes a suite of tools for converting data between various formats and post-processing the raw results from the graph analysis. Herein, we provide illustrative examples of GraSPI's capabilities in extracting microstructure descriptors and demonstrate the advantages that a graph-based approach affords via computational complexity analysis.",

keywords = "Graph theory, Materials informatics, Microstructure descriptors, Organic photovoltaics",

author = "Devyani Jivani and Jaroslaw Zola and Baskar Ganapathysubramanian and Olga Wodo",

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AU - Jivani, Devyani

AU - Zola, Jaroslaw

AU - Ganapathysubramanian, Baskar

AU - Wodo, Olga

PY - 2022/1

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N2 - We describe GraSPI - extensible graph-based software implemented as a C/C++ package. GraSPI computes a large set of descriptors relevant to organic electronics given a segmented 2D or 3D microstructure. The package represents a microstructure as an equivalent graph and harnesses algorithms from graph theory to compute those descriptors efficiently. It also includes a suite of tools for converting data between various formats and post-processing the raw results from the graph analysis. Herein, we provide illustrative examples of GraSPI's capabilities in extracting microstructure descriptors and demonstrate the advantages that a graph-based approach affords via computational complexity analysis.

AB - We describe GraSPI - extensible graph-based software implemented as a C/C++ package. GraSPI computes a large set of descriptors relevant to organic electronics given a segmented 2D or 3D microstructure. The package represents a microstructure as an equivalent graph and harnesses algorithms from graph theory to compute those descriptors efficiently. It also includes a suite of tools for converting data between various formats and post-processing the raw results from the graph analysis. Herein, we provide illustrative examples of GraSPI's capabilities in extracting microstructure descriptors and demonstrate the advantages that a graph-based approach affords via computational complexity analysis.

KW - Graph theory

KW - Materials informatics

KW - Microstructure descriptors

KW - Organic photovoltaics

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DO - 10.1016/j.softx.2021.100969

M3 - Article

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VL - 17

JO - SoftwareX

JF - SoftwareX

M1 - 100969

ER -

GraSPI: Extensible software for the graph-based quantification of morphology in organic electronics

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Keywords

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