a fair, domain-aware (meta-)data sharing platform for … · 2019. 7. 12. · meta-data paramount...
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A FAIR, Domain-aware (Meta-)Data Sharing Platform
for (Experimental) Material Science Markus Scheidgen
[email protected]|fhi.mpg.de
Nomad-FAIRDI Workshop, Berlin July 2019
Agenda
data, meta-data, and domains
FAIR and domain aware (meta-)data sharing
NOMAD’s domain aware search for material science data
data and meta-data
data and meta-data
010101 101100 010011 110111
raw datadata
data and meta-data
processed data
010101 101100 010011 110111
raw datadata
data and meta-data
processed data
010101 101100 010011 110111
raw datadata
data and meta-data
meta-datainstrumentationprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
meta-datainstrumentation human entryprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
TXT JSONHDF5
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data and meta-data
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
data formatsdatabases documentation
schemas
specifications
structure, data types, quantity definitions
data and meta-data
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
data formatsdatabases documentation
schemas
specifications
structure, data types, quantity definitions
data and meta-data
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
data toolsdata formats
databasesdocumentation
schemas
specifications
structure, data types, quantity definitions
data and meta-data
data meta-data
simulated or real things
(meta-)data structure definitions
data
form
ats
1 2 3 4
preparation
meta-datainstrumentation human entry electronic lab notebooksprocessed data
010101 101100 010011 110111
raw datadata
HDF5HDF5HDF5JSONJSONXMLJSON
XMLJSONTXT
data toolsdata formats
databasesdocumentation
schemas
specifications
structure, data types, quantity definitions
data and meta-data
data meta-data
simulated or real things
(meta-)data structure definitions
data
form
ats
meta-data
(meta-)data structure definitions
domains
computational material science
experimental material science
domains
computational material science
experimental material science
chemistry
domains
computational material science
experimental material science
chemistry
domains
computational material science
experimental material science
chemistry
exciting science
XYZ
domains
computational material science
experimental material science
materials
domains
computational material science
transmission electron microscopy (TEM)
scanning transmission
electron microscopy (STEM)
domains
computational material science
transmission electron microscopy (TEM)
scanning transmission
electron microscopy (STEM)
domains
computational material science
transmission electron microscopy (TEM)
scanning transmission
electron microscopy (STEM)
0
100
200
300
400
crystal
octopus
Quant.Espr.
FHI-a
ims
cp2k
excitin
gVA
SPSIESTA
abinit
NWCh
em ELK
ORC
AGa
ussia
nCP
MD
turbom
ole
NAM
DGP
AWPhonopy
onetep
CASTEP
GULP
qBox
Dmol^3
GAMESS
FLEU
Relastic
BigD
FTDL
_POLY ATK
Molcas
TotalMeta-InfoQuantities CodeSpecificQuantities
domains
material science (material: atoms, symmetry, …)
experimental (sample: temperature,
thickness, …)
computational
STEM TEM
FAIR principles
Findable
Accessible
Iteroperable
Re-usable
FAIR principles
Findable
Accessible
Iteroperable
Re-usable
Filterable
FAIR principles
Findable
Accessible
Iteroperable
Re-usable
Filterable
Repurposable
FAIR principles
Findable
Accessible
Iteroperable
Re-usable
Filterable
Repurposable
ReCyclable
FAIR and Domain Aware
domain agnostic
(met
a-)d
ata
repo
sito
ries
domain-agnostic search
domain-agnostic search
FAIR and Domain Aware
FAIRdomain agnostic
(met
a-)d
ata
repo
sito
ries
FAIR and Domain Aware
FAIR
FAIR
domain agnostic
domain specific
(met
a-)d
ata
form
ats
(met
a-)d
ata
repo
sito
ries
40 more
FAIR and Domain Aware
FAIR
FAIR
domain agnostic
domain specific
(met
a-)d
ata
form
ats
(met
a-)d
ata
repo
sito
ries
FAIRdomain aware
40 more
FAIR and Domain Aware
FAIR
FAIR
domain agnostic
domain specific
(met
a-)d
ata
form
ats
(met
a-)d
ata
repo
sito
ries
FAIRdomain aware
FAIR and Domain Aware
FAIR
FAIR
domain agnostic
domain specific
(met
a-)d
ata
form
ats
(met
a-)d
ata
repo
sito
ries
FAIRdomain aware
FAIR and Domain Aware
FAIR
FAIR
domain agnostic
domain specific
(met
a-)d
ata
form
ats
(met
a-)d
ata
repo
sito
ries
FAIRdomain aware
material science (material: atoms, symmetry, …)
experimental (sample: temperature,
thickness, …)
computational (code,
functional)
STEM TEM
Summarymeta-data paramount for data sharing
homogenous domain meta-data for domain-aware NOMAD search
integrating this meta-data from various material science sub-domains
challenges:
agreeing on a schema system
maintaining suitable hierarchies of shared quantities