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",
publisher = "Technical University of Denmark, Center for Atomic-Scale Materials Physics",
author = "David Landis",
year = "2012",

}

RIS

TY - BOOK

T1 - Computational Materials Repository

A1 - Landis,David

AU - Landis,David

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

PY - 2012

Y1 - 2012

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

BT - Computational Materials Repository

ER -