Computational Materials Repository

Publication: ResearchPh.D. thesis – Annual report year: 2012

Standard

Computational Materials Repository. / Landis, David.

Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2012. 228 p.

Publication: ResearchPh.D. thesis – Annual report year: 2012

Harvard

Landis, D 2012, Computational Materials Repository. Ph.D. thesis, Technical University of Denmark, Center for Atomic-Scale Materials Physics.

APA

Landis, D. (2012). Computational Materials Repository. Technical University of Denmark, Center for Atomic-Scale Materials Physics.

CBE

Landis D 2012. Computational Materials Repository. Technical University of Denmark, Center for Atomic-Scale Materials Physics. 228 p.

MLA

Landis, David Computational Materials Repository Technical University of Denmark, Center for Atomic-Scale Materials Physics. 2012.

Vancouver

Landis D. Computational Materials Repository. Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2012. 228 p.

Author

Landis, David / Computational Materials Repository.

Technical University of Denmark, Center for Atomic-Scale Materials Physics, 2012. 228 p.

Publication: ResearchPh.D. thesis – Annual report year: 2012

Bibtex

@phdthesis{01a2af34d7e848149f860edb2e790894,
title = "Computational Materials Repository",
abstract = "The ongoing growth in computing power enables researchers to perform sucha large number of simulations that cannot be analyzed with paper and pencilany more. Simple approaches of processing data: ordering the calculationsin directories and using a script to create a spreadsheet or a small databasehave to be redesigned for every new project. Sharing intermediate data withcollaborators can be cumbersome and when publishing on the Internet speciallytailored infrastructure has to be set up.Due to the diverse and changing landscape of electronic structure codes andmethods there is no unique way of storing, collecting and presenting results.However there are many partial solutions: VMDF (paper D) a tool to filterand analyze aggregated sets of electronic structure data presents a first steptowards user-friendly analysis of data. The Inorganic Crystal Structure DatabaseICSD[1, 2], collects very specific data and makes it accessible through a webinterface; AflowLib (Ab-initio Electronic Structure Library) [3] provides accessto structure properties of many compounds on the Internet.What is missing is asystem that is Open Source Software, generic enough to support different codes,different abstraction levels and enables users to analyze their own results, andallows to share data with collaborators.The approach of the Computational Materials Repository (CMR) is to convertdata to an internal format that maintains the original variable names withoutinsisting on any semantics. Imported data can be implicitly grouped by usercriteria and therefore maintain their natural connection in the database as well.Automatic data analysis is enabled through agents that analyze and group databased on predefined rules. Small projects can be handled without the need ofdatabase software while bigger projects one can use to improve performance.CMR enables one to create templates for the collection and analysis of dataindependently of the electronic structure code, simplifies screenings involving alot of calculations, allows one to perform automatic analysis of data based ontaxonomy, tags and keywords, provides the ability to share data with collaborators and maintains the link from the derived to the original data.",
author = "David Landis",
year = "2012",
publisher = "Technical University of Denmark, Center for Atomic-Scale Materials Physics",

}

RIS

TY - BOOK

T1 - Computational Materials Repository

AU - Landis,David

PY - 2012

Y1 - 2012

N2 - The ongoing growth in computing power enables researchers to perform sucha large number of simulations that cannot be analyzed with paper and pencilany more. Simple approaches of processing data: ordering the calculationsin directories and using a script to create a spreadsheet or a small databasehave to be redesigned for every new project. Sharing intermediate data withcollaborators can be cumbersome and when publishing on the Internet speciallytailored infrastructure has to be set up.Due to the diverse and changing landscape of electronic structure codes andmethods there is no unique way of storing, collecting and presenting results.However there are many partial solutions: VMDF (paper D) a tool to filterand analyze aggregated sets of electronic structure data presents a first steptowards user-friendly analysis of data. The Inorganic Crystal Structure DatabaseICSD[1, 2], collects very specific data and makes it accessible through a webinterface; AflowLib (Ab-initio Electronic Structure Library) [3] provides accessto structure properties of many compounds on the Internet.What is missing is asystem that is Open Source Software, generic enough to support different codes,different abstraction levels and enables users to analyze their own results, andallows to share data with collaborators.The approach of the Computational Materials Repository (CMR) is to convertdata to an internal format that maintains the original variable names withoutinsisting on any semantics. Imported data can be implicitly grouped by usercriteria and therefore maintain their natural connection in the database as well.Automatic data analysis is enabled through agents that analyze and group databased on predefined rules. Small projects can be handled without the need ofdatabase software while bigger projects one can use to improve performance.CMR enables one to create templates for the collection and analysis of dataindependently of the electronic structure code, simplifies screenings involving alot of calculations, allows one to perform automatic analysis of data based ontaxonomy, tags and keywords, provides the ability to share data with collaborators and maintains the link from the derived to the original data.

AB - The ongoing growth in computing power enables researchers to perform sucha large number of simulations that cannot be analyzed with paper and pencilany more. Simple approaches of processing data: ordering the calculationsin directories and using a script to create a spreadsheet or a small databasehave to be redesigned for every new project. Sharing intermediate data withcollaborators can be cumbersome and when publishing on the Internet speciallytailored infrastructure has to be set up.Due to the diverse and changing landscape of electronic structure codes andmethods there is no unique way of storing, collecting and presenting results.However there are many partial solutions: VMDF (paper D) a tool to filterand analyze aggregated sets of electronic structure data presents a first steptowards user-friendly analysis of data. The Inorganic Crystal Structure DatabaseICSD[1, 2], collects very specific data and makes it accessible through a webinterface; AflowLib (Ab-initio Electronic Structure Library) [3] provides accessto structure properties of many compounds on the Internet.What is missing is asystem that is Open Source Software, generic enough to support different codes,different abstraction levels and enables users to analyze their own results, andallows to share data with collaborators.The approach of the Computational Materials Repository (CMR) is to convertdata to an internal format that maintains the original variable names withoutinsisting on any semantics. Imported data can be implicitly grouped by usercriteria and therefore maintain their natural connection in the database as well.Automatic data analysis is enabled through agents that analyze and group databased on predefined rules. Small projects can be handled without the need ofdatabase software while bigger projects one can use to improve performance.CMR enables one to create templates for the collection and analysis of dataindependently of the electronic structure code, simplifies screenings involving alot of calculations, allows one to perform automatic analysis of data based ontaxonomy, tags and keywords, provides the ability to share data with collaborators and maintains the link from the derived to the original data.

M3 - Ph.D. thesis

BT - Computational Materials Repository

PB - Technical University of Denmark, Center for Atomic-Scale Materials Physics

ER -