This site collects information for development of open-access databases/repositories related to material properties under varying pressures and temperatures. Target audiences are the materials high pressure communities in geosciences, physics, and engineering and the planetary impact processes communities.
Overview of Open Science High-Pressure Material Properties Database Initiative June 2023
Link to HPEOS database technical description and materials for discussion at APS SCCM Meeting, June 2023:
Database design specifications, example MongoDB database, example metadata:
https://ucdavis.box.com/s/cpx4b6zv1whfwmn1kzm9td1l49euqjv3
Previous presentations
Presentation Slides ‘Open Science Opportunities and Challenges for theHigh-Pressure Community’ by S. T. Stewart, CMAP Group Meeting, January 20, 2023
- DOWNLOAD CMAP PRESENTATION PDF FILE
If you are interested in participating/supporting high-pressure materials open science initiatives, please email Sarah (ststewart at ucdavis.edu).
Shorter presentation at NIF/JLF User Meeting 2/22/23:
- NIF/JLF presentation PDF
What kinds of data are desired for these communities?
For minerals and rocks/ices and melts/fluids properties desired in open access repos:
- Equations of state (P-V-T): static, dynamic lab data and ab initio calculations; phase diagrams
- Thermophysical properties: heat capacities, electrical and thermal conductivities, Grueneisen parameters, thermal expansion, sound speeds; opacities
- Crystallography: structure parameters, elastic and shear moduli
- Spectroscopic/optical properties: absorption/transmission spectra; index of refraction; pressure range for transparency under shock or ramp
- Magnetic properties
- Rheological properties: (quasi-static) failure; HEL; viscosity; fragmentation
- Mixtures/compounds: mixture theory; phase diagrams; porosity?
In progress below:
- collect available databases and references for material properties (emphasis on geo-materials and lab standards)
- Collect information about open access standards and initiatives
- Explore other examples of database structures and data format standards:
- XML format examples below (thermoML; chem CXML)
- JSON format also used for no-SQL databases. E.g. MongoDB in materialsproject.org
(not including superconductors, organic materials,….)
Please submit additional resources or corrections via our submission form
Name | Tags | URL |
|---|---|---|
CODATA Fundamental Constants 2018 update | aip.scitation.org | |
AGU Reference Shelf Vol 2: Minerals (1995) | BookGeo | agupubs.onlinelibrary.wiley.com |
AGU Reference Shelf Vol 3: Rocks (1995) | BookGeo | agupubs.onlinelibrary.wiley.com |
IHED Shock Wave Database: RusBank | Digital-dataGeo | www.ihed.ras.ru |
NIST-JANAF Thermochemical Tables | ThermoGeo | janaf.nist.gov |
CRC Materials Science and Engineering Handbook | Book | www.taylorfrancis.com |
CRC Handbook of Chemistry and Physics
103rd Edition | Thermo | hbcp.chemnetbase.com |
NIST Thermodynamics Research Center | ThermoClathratesLiquidsAlloysOrganics | www.nist.gov |
CALPHAD — many items in page | ThermoDesktop-softwareDigital-data | (open page) |
Caltech Minerals Spectroscopy Server | Spectra-optical-propsGeo | minerals.gps.caltech.edu |
Spectral Databases for Raman | Spectra-optical-propsGeo | www.irug.org |
SpectraBase | Spectra-optical-props | spectrabase.com |
USGS Spectral Library | Spectra-optical-propsGeo | www.usgs.gov |
RRUFF Database (raman, xrd minerals) | Spectra-optical-propsGeoMinerals | rruff.info |
Fundamentals of Rock Physics (2021) | BookGeo | www.cambridge.org |
Phase Diagrams of the Elements (1991) | Book | www.ucpress.edu |
High Pressure Phase Transformations Handbook 1-2 (1992) 3 (1996) | Book | www.routledge.com |
Phase Transformations of Elements Under High Pressure (Advances in Metallic Alloys Book 4) (2018) | Book | www.amazon.com |
IVTANTHERMO database for thermodynamic properties of individual substances | ThermoDesktop-software | iopscience.iop.org |
High-Pressure Mineral Database | GeoMinerals | sites.google.com |
Atoms Under Pressure (AUP) Database | Ab initio | rahmlab.com |
Open Quantum Materials Database | Ab initio | oqmd.org |
First-Principles Equation of State (FPEOS) Database | Ab initioGeo | militzer.berkeley.edu |
The Materials Project | Ab initioDOE | materialsproject.org |
Materials Virtual Lab (software tools and teaching materials; supporting The Materials Project) | Ab initioDOENSFONR | materialsvirtuallab.org |
NIST Chemistry WebBook | webbook.nist.gov | |
Compounds and Alloys Under High Pressure A Handbook (1998) | Book | www.routledge.com |
Space Materials DataBase | Alloys | www.spacematdb.com |
High Throughput Experimental Materials Database (HTEM DB) | Inorganic | htem.nrel.gov |
Evaluated Nuclear Data File (ENDF) | Nuclear | www-nds.iaea.org |
HED (High Explosives database) at LANL | Restricted-licensed | moved behind the fence |
LASL Shock Hugoniot Data (Marsh 1980; zip file enclosed; and in RusBank) | BookDigital-dataGeo | impacts.wiki |
Atom-in-jellium database | Digital-data | gdo-hdp.llnl.gov |
LANL SESAME EOS Tables | GeoRestricted-licensed | www.lanl.gov |
LANL TOPS Opacities | X-ray | aphysics2.lanl.gov |
OpenCalphad | Digital-dataThermo | www.opencalphad.com |
Thermo-Calc Software | Desktop-softwareThermo | thermocalc.com |
AFLOW: Automatic - FLOW for Materials Discovery | Desktop-softwareAb initioNSF | www.aflowlib.org |
NOMAD computational initiative | Ab initioCodes | www.nomad-coe.eu |
Computational 2D Materials Database (C2DB) | Ab initio | cmr.fysik.dtu.dk |
LBNL x-ray data booklet | X-ray | xdb.lbl.gov |
Henke x-ray transmission calculator | X-ray | henke.lbl.gov |
XCOM: Photon Cross Sections Database (many tools; open for more) | X-ray | www.nist.gov |
SRIM - The Stopping and Range of Ions in Matter | Desktop-software | www.srim.org |
Knovel technical references, material property data (e.g., optical constants in solids) | Spectra-optical-propsBook | app.knovel.com |
The ENKI Project | ThermoCodesGeoDigital-dataNSF | enki-portal.org |
WORM (Water-Organic-Rock-Microbe) Portal | ThermoGeoAqueousDigital-dataCodesNSF | worm-portal.asu.edu |
IEDA2: EarthChem, LEPR/traceDs, SESAR | GeoDigital-dataNSF | www.iedadata.org |
ASU Thermal Emission Spectral Library | Spectra-optical-propsGeoDigital-dataNASAMinerals | tes.asu.edu |
PDS Geosciences Node Spectral Library: RELAB (reflectance spectra) and XAS Synthesized Glasses | Spectra-optical-propsX-rayDigital-dataNASAGeoMinerals | pds-speclib.rsl.wustl.edu |
The Infrared Spectra of Minerals (1974) | BookSpectra-optical-propsMinerals | pubs.geoscienceworld.org |
The Sadtler infrared spectra handbook of minerals and clays (1982) | BookSpectra-optical-propsMinerals | worldcat.org |
Single-Crystal Elasticity Database (COMPRES; Princeton) | CrystallographyNSFMinerals | duffy.princeton.edu |
Crystallography Open Database (COD) | CrystallographyDigital-dataOpen-repo | www.crystallography.net |
Inorganic Crystal Structure Database (ICSD) | CrystallographyDigital-data | icsd.fiz-karlsruhe.de |
Mineral Database | GeoDigital-dataMinerals | trekgeo.net |
VLav: Virtual Laboratory for Earth and Planetary Materials | MineralsThermoAb initio | mineralscloud.com |
MinDat.org | GeoMinerals | www.mindat.org |
MinCryst: Crystallographic and Crystallochemical Database for Minerals and their Structural Analogues | GeoCrystallographyMinerals | database.iem.ac.ru |
American Mineralogist Crystal Structure Database | GeoMinerals | rruff.geo.arizona.edu |
IMA Database of Mineral Properties | GeoMinerals | mineralogy-ima.org |
Mineral and Petrology Databases | GeoMinerals | www.minsocam.org |
Single crystal elastic constants and calculated aggregate properties: a handbook by Simmons and Wang (2nd Edition 1971) | MineralsGeoCrystallographyE-book | archive.org |
Refractive indices of minerals and synthetic compounds (Shannon et al. 2017) | MineralsSpectra-optical-propsGeo | doi.org |
Refractiveindex.info | Spectra-optical-props | refractiveindex.info |
ASM Handbooks Online (open for list of Handbooks) | AlloysThermoBookSubscription | dl.asminternational.org |
Thermophysical Properties of Matter Database (TPMD) hosted at Cindas Data (includes Touloukian book series) | ThermoSubscription | cindasdata.com |
Springer Materials (Landolt-Bornstein, mechanical, thermo, optical properties etc.) | ThermoDigital-dataNMRSubscription | materials.springer.com |
ACerS-NIST Phase Equilibrium Diagram Products (ceramics; inorganic) | ThermoSubscription | ceramics.org |
SIGMELTS: software to model electrical properties of geological materials | GeoThermo | calcul-isto.cnrs-orleans.fr |
Elements, oxides, and silicates : high-pressure phases with implications for the earth's interior by Liu and Bassett (1986) | BookGeoThermo | search.library.ucdavis.edu |
Perple_X | GeoDesktop-softwareThermoOpen-repoMineral-systems | www.perplex.ethz.ch |
BurnMan | GeoThermoOpen-repoMineral-systems | geodynamics.github.io |
HeFESTo by L. Stixrude and C. Lithgow-Bertelloni, 2005- | GeoThermoOpen-repoMineral-systems | github.com |
Deformation-Mechanism Maps, The Plasticity and Creep of Metals and Ceramics by Frost and Ashby (1982) | E-bookGeoMineralsRheology | defmech.engineering.dartmouth.edu |
Compilation of Shock Hugoniot Data and Hugoniot Melting Points for the Elements by Schroeder & McMaster (1972) | Shock | www.osti.gov |
Static and Dynamic High Pressure Mineral Physics by Fei and Walter (2022) | BookMineralsGeo | www.cambridge.org |
The Rock Physics Handbook (3rd Ed. 2020; Eds. Mavko, Mukerji, Dvorkin) | BookE-bookGeo | www.cambridge.org |
Water Structure and Science | AqueousLiquidsGeo | water.lsbu.ac.uk |
Astromaterials Data System | GeoMeteorites | astromat.org |
Name | Tags | URL |
|---|---|---|
US Federal and EU Requirements for Open Data and Codes (2022-2023) | Policies-practices | (open page - NASA, NSF, DOE, EU) |
NIST Thermodynamics Research Center | Thermo | www.nist.gov |
CALPHAD — many items in page | Thermo | (open page) |
ThermoML XML | Data-formatsThermo | www.nist.gov |
CML Chemical Markup Language XML | Data-formats | www.xml-cml.org |
International shock-wave database project : report of the requirements workshop (2012) | Data-formats | www.osti.gov |
NIST Materials Data Curation System | Data-formats | www.nist.gov |
Materials Genome Initiative | Mats to Apps Ecosystem | www.mgi.gov |
LLNL MIDAS: Material Implementation, Database, and Analysis Source | Mats to Apps Ecosystem | pls.llnl.gov |
data.gov | Search-tool | data.gov |
code.gov | Search-tool | code.gov |
DOE Data Explorer | Search-tool | www.osti.gov |
Google Dataset Search | Search-tool | datasetsearch.research.google.com |
Registry of Research Data Repositories | Search-tool | www.re3data.org |
NAS Workshop Report: Developing a Toolkit for Fostering Open Science Practices (2021) | Policies-practices | nap.nationalacademies.org |
Ten Simple Rules for the Care and Feeding of Scientific Data | Policies-practices | journals.plos.org |
UNESCO Open Science | Policies-practices | www.unesco.org |
Dataverse Project | Open-repos | dataverse.org |
Zenodo | Open-repos | zenodo.org |
Directory of Open Access Preprint Repositories | Open-repos | doapr.coar-repositories.org |
US Science.gov | Open-repos | www.science.gov |
DRYAD (UC System repository as of 2019) | Open-repos | datadryad.org |