Computational Materials Repository

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

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The ongoing growth in computing power enables researchers to perform such
a large number of simulations that cannot be analyzed with paper and pencil
any more. Simple approaches of processing data: ordering the calculations
in directories and using a script to create a spreadsheet or a small database
have to be redesigned for every new project. Sharing intermediate data with
collaborators can be cumbersome and when publishing on the Internet specially
tailored infrastructure has to be set up.
Due to the diverse and changing landscape of electronic structure codes and
methods there is no unique way of storing, collecting and presenting results.
However there are many partial solutions: VMDF (paper D) a tool to filter
and analyze aggregated sets of electronic structure data presents a first step
towards user-friendly analysis of data. The Inorganic Crystal Structure Database
ICSD[1, 2], collects very specific data and makes it accessible through a web
interface; AflowLib (Ab-initio Electronic Structure Library) [3] provides access
to structure properties of many compounds on the Internet.What is missing is a
system that is Open Source Software, generic enough to support different codes,
different abstraction levels and enables users to analyze their own results, and
allows to share data with collaborators.
The approach of the Computational Materials Repository (CMR) is to convert
data to an internal format that maintains the original variable names without
insisting on any semantics. Imported data can be implicitly grouped by user
criteria and therefore maintain their natural connection in the database as well.
Automatic data analysis is enabled through agents that analyze and group data
based on predefined rules. Small projects can be handled without the need of
database software while bigger projects one can use to improve performance.
CMR enables one to create templates for the collection and analysis of data
independently of the electronic structure code, simplifies screenings involving a
lot of calculations, allows one to perform automatic analysis of data based on
taxonomy, tags and keywords, provides the ability to share data with collaborators and maintains the link from the derived to the original data.
Original languageEnglish
Publication date2012
PublisherTechnical University of Denmark, Center for Atomic-Scale Materials Physics
Number of pages228
StatePublished

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