MPCONTRIBS & NMGC/XAS APPS

Transcription

1 Patrick Huck, Dan Gunter, Shreyas Cholia, Donald Winston, Alpha N Diaye and Kris;n Persson GCE15: The 10 th Gateway Compu;ng Environments Workshop NCAR Center Green, Boulder, CO 09/30/2015 MPCONTRIBS & NMGC/XAS APPS User Applica;ons driven by the Community Contribu;on Framework MPContribs in the Materials Project

2 MGI & Materials Project: Achievements to Date 2011: make the process of discovery & development of advanced materials faster, less expensive, more predictable solu5ons in most pressing areas require advanced materials High- Quality Materials DATA Rapid DISSEMINATION DESIGN > 60,000 relaxed compounds: validated energy, phase diagrams > 70,000 Pourbaix diagrams: world s largest set > 28,000 band structures + higher accuracy 2,700 band gaps > 1,300 elastic tensors: world s largest data set Ten Apps enabling material searching and design First Materials data API ; community download > 8 million data MPContribs framework: platform for data sharing Over 14,000 registered users! Design of novel functional materials (photocatalysts, thermoelectrics, cathodes/electrolytes)

3 MP Web Site A Science Gateway h^ps://materialsproject.org/ h^ps://github.com/materialsproject State- of- the- art OPEN SOURCE CODES Developed and disseminated key code base : FireWorks workflow pymatgen; comprehensive analysis code Custodian failure recovery 2

4 World-Wide Resource Haynes International: The correlation between softening temperature and your calculated data is high can we add n o v e l a l l o y compositions? Toyota: Materials Project is a wonderful project. Please accept my apprecia5on to you to release it free and easy to access. I must admit that I have always been impressed with MP and I wanted to be part of this outreach ac5vity. I am very mo5vated to help anyway I can. - > Spirit of Giving Back across MatSci Community Micron: Your project is inspirational. Please come to Boise and educate our technical community

5 MPContribs: Collabora;ve Pla`orm for sharing Data help sharing datasets with the world A. T. N Diaye (ALS, LBNL): measured XAS/XMCD spectra proper;es of rare earth subs;tutes processing of instrumental data integra;on w/ MP phase diagrams D. Morgan, H. Wu (SI2, UW): computed diffusion coefficients automated VASP data extrac;on and integra;on with MP Your Materials Data also aim to develop a customized web app driven by MPCONTRIBS Establish MatSci Hub for theore?cal and experimental Data Effec?ve dissemina?on for exposure to large MP user community - > new plahorm to efficiently integrate data from disparate sources Huck P. et al.; escience 2015 full contributors list

6 Collec;ve Annota;on of Core Database hierarchical material categoriza;on to cover disparate scopes of experimental and theore;cal contribu;ons < <

7 MPCONTRIBS User Workflow MPContribsUsers pre- submission MPFile MPFileViewer Contribu;on Details Page MPContribsUsers post- submission pre- processing of user output data and conversion into MPFile visual and itera;ve checking of MPFile by user ( get data in shape ) MPFile submission via command line or web portal (through REST) contributed data appears instantly on the MP portal

8 MPFile & Contribu;on Details Page references include bibtex/doi and will be featured prominently Interac;ve Graphs Hierarchical (Meta- )Data Tabular Data ArchieML as MPFile format

9 ALS MPFile: Labbook & Processing Control Shared Meta- Data (from Labbook) Raw Data Processing Instruc?ons Results of Processing Steps MPFile = Config + Input + Output Default interac;ve graphs from each data table Check results & reiterate via Offline Web UI Future: guide user in what to include as Meta- Data Final XAS Spectra (CSV)

10 Offline Web UI: MPFileViewer Alpha_Diaye REST Fe 8 Ni 2 Pt

11 XMCD/Magne;c Moment Phase Diagram Post- submission: experimental results vs. core MP data Normaliza;on factors: Elemental Composi;on XMCD Signal: Total Magne;c Moment Does data coincide w/ any phase transi;ons or stable compounds? MPCONTRIBS helps contributor to 1. guide the planning of (follow- up) experiments 2. understand results of unknown materials 3. provide reference of well understood materials (exp. data hub) 4. significantly reduce manual repe;;ve analysis work

12 Move custom NMGC to MPContribs Porous material proper;es as contributed data on base crystal structure Updates by NMGC collaborators Generic instead of custom display

13 Conclusions User- contributed data will play an important role in expanding MP towards serving a larger community (wait- list!). MPContribs: Sosware pla`orm for users to share data with >14k users Extend core data with user- curated and - contributed data Data prepara;on, interac;ve graphing & integrated analyses Combine contribu;ons and instantly serve on generic frontend Basis for other projects to build custom web applica;ons NMGC/XAS: ac;ve development of new web apps to serve custom data. Docs: h^p://pythonhosted.org/mpcontribs/ GitHub: h^ps://github.com/materialsproject/mpcontribs h^ps://github.com/materialsproject/mpcontribsusers PyPi Release: h^ps://pypi.python.org/pypi/mpcontribs Thanks! Demo: (Full Playlist)

14 BACKUP SLIDES

15 List of Materials Project apps Materials Explorer search for materials by chemistry or property 2. Battery Explorer search for materials by battery properties 3. Xtal Toolkit edit structures, export as CIF/POSCAR 4. Structure Predictor use data mined algorithms to suggest new compounds 5. Phase Diagrams computational phase stability diagrams 6. Pourbaix App aqueous stability (E-V diagrams) 7. Reaction Calculator calculate energies of sold and gas reactions 8. Thermo data explore experimental thermo data 9. Compare elements compare experimental properties of experiments 10. Nanoporous Explorer data on porous materials from NMGC (Minnesota) 14

16 MPContribs Processing Workflow

17 Correla;ng Contribu;ons w/ Core Data Hierarchical Material Categoriza;on: materials/mp /contribu;ons (mostly theore;cal contribu;ons) links to composi;ons/fe2o3/contribu;ons (experimental contribu;ons) < < mul;ple composi;ons ternary plot representa;on, e.g. phase diagrams SHOWCASE: Unified Experimental and Theore?cal XAS Applica?on [see paper at 10 th GCE workshop]

18 Subs;tutes for Rare Earth Magnets Permanent magnets applica;ons (motors, generators, ) Improve sustainability Reduce dependence on major producers ARPA- E $32M funding Rare earth magnets have higher remanence and coercivity

19 Combinatorial Materials Research at BL6.3.1 Mn 2 V 1+ Al 1+ Sputter Target 0.50 V concentration Al concentration resulting composition range Unique fast scanning capability of BL6.3.1 monochromator for high throughput materials characterization + Mn moment as function of composition ( 200 XMCD spectra) + Maximum moment for Mn 48.5 V 22.5 Al V concentration (%) Mn concentration Mn XMCD Patrick Huck, escience, LMU, 3 09/03/ Mn concentration (%) Jan Schmalhorst, Univ. Bielefeld, Germany