Abstract
The analysis of the large infrastructure projects of information support of specialists realized in the world in the field of materials science is carried out (MGI, MDF, NoMaD, etc.). The brief summary of the Russian information resources in the field of inorganic chemistry and materials science is given. The project of infrastructure for providing the Russian specialists with data in this area is proposed.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Materials Genome Initiative: “Strategic Plan. National Science and Technology Council. Committee on Technology”, Subcommittee on the Materials Genome Initiative. https://www.whitehouse.gov/sites/default/files/microsites/ostp/NSTC/mgi_strategic_plan__dec_2014.pdf
Kiselyova, N.N., Dudarev, V.A.: Inorganic chemistry and materials science data infrastructure for specialists. In: Selected Papers of the XVIII International Conference on Data Analytics and Management in Data Intensive Domains (DAMDID/RCDL 2016), vol. 1752, pp. 121–128. CEUR Workshop Proceedings (2016)
Kalinichenko, L.A., Volnova, A.A., Gordov, E.P., Kiselyova, N.N., et al.: Data access challenges for data intensive research in Russia. Informatika i ee Primeneniya – Inf. Appl. 10(1), 3–23 (2016)
Materials Genome Initiative for Global Competitiveness. http://www.whitehouse.gov/sites/default/files/microsites/ostp/materials_genome_initiative-final.pdf
Materials Genome Initiative. https://www.mgi.gov/partners
Curtarolo, S., Setyawan, W., Wang, S., et al.: AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations. Comput. Mater. Sci. 58, 227–235 (2012)
Taylor, R.H., Rose, F., Toher, C., et al.: RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Comput. Mater. Sci. 93, 178–192 (2014)
University of Chicago: Microscopic animals inspire innovative glass research. http://www.uchicago.edu/features/microscopic_animals_inspire_innovative_glass_research/
The First Five Years of the Materials Genome Initiative: Accomplishments and Technical Highlights (2016). https://mgi.nist.gov/sites/default/files/uploads/mgi-accomplishments-at-5-years-august-2016.pdf
National Data Service: The Materials Data Facility. https://www.materialsdatafacility.org
NIST Data Gateway. NIST Online Databases. http://srdata.nist.gov/gateway/gateway?dblist=0
Saal, J.E., Kirklin, S., Aykol, M., et al.: Materials design and discovery with high-throughput density functional theory: the Open Quantum Materials Database (OQMD). JOM 65(11), 1501–1509 (2013)
The Novel Materials Discovery (NOMAD) Laboratory. http://nomad-lab.eu/
The Novel Materials Discovery (NOMAD) Laboratory. EINFRA-5-2015 - Centres of Excellence for computing applications. http://cordis.europa.eu/project/rcn/198339_en.html
The NoMaD Repository. http://nomad-repository.eu/cms/
Materials design at the eXascale. http://cordis.europa.eu/project/rcn/198340_en.html
Center for Materials Research by Information Integration. http://www.nims.go.jp/eng/research/MII-I/index.html
NIMS Materials Database (MatNavi). http://mits.nims.go.jp/index_en.html
Lee, J., Seko, A., Shitara, K., Tanaka, I.: Prediction model of band-gap for AX binary compounds by combination of density functional theory calculations and machine learning techniques. Phys. Rev. B 93(11), 115104 (2016)
Toyoura, K., Hirano, D., Seko, A., et al.: Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: a case study on proton conduction in oxides. Phys. Rev. B 93(5), 054112 (2016)
Lu, X.-G.: Remarks on the recent progress of Materials Genome Initiative. Sci. Bull. 60(22), 1966–1968 (2015)
The Vienna Ab initio Simulation Package (VASP). https://www.vasp.at/
Kiselyova, N.N., Dudarev, V.A., Zemskov, V.S.: Computer information resources in inorganic chemistry and materials science. Russ. Chem. Rev. 79(2), 145–166 (2010)
IRIC DB (Information Resources on Inorganic Chemistry). http://iric.imet-db.ru/
Kiselyova, N.N.: Computer design of inorganic compounds. Application of databases and artificial intelligence. Nauka, Moscow (2005)
Kiselyova, N.N., Dudarev, V.A., Stolyarenko, A.V.: Integrated system of databases on the properties of inorganic substances and materials. High Temp. 54(2), 215–222 (2016)
Kiselyova, N., Murat, D., Stolyarenko, A., et al.: Phases database on properties of ternary inorganic compounds on the Internet. Inf. Res. Russ. 4, 21–23 (2006)
“Phases” DB. http://www.phases.imet-db.ru
“Elements” DB. http://phases.imet-db.ru/elements
Khristoforov, Y.I., Khorbenko, V.V., Kiselyova, N.N., et al.: The database on semiconductor systems phase diagrams with Internet access. Izv. Vyssh. Uchebn. Zaved. Mater. Electron. Tech. 4, 50–55 (2001)
“Diagram” DB. http://diag.imet-db.ru
Kiselyova, N.N., Dudarev, V.A., Korzhuyev, M.A.: Database on the bandgap of inorganic substances and materials. Inorg. Mater. Appl. Res. 7(1), 34–39 (2016)
“Bandgap” DB. http://www.bg.imet-db.ru
Kiselyova, N.N., Prokoshev, I.V., Dudarev, V.A., et al.: Internet-accessible electronic materials database system. Inorg. Mater. 42(3), 321–325 (2004)
“Crystal” DB. http://crystal.imet-db.ru
Xu, Y., Yamazaki, M., Villars, P.: Inorganic materials database for exploring the nature of material. Jpn. J. Appl. Phys. 50(11), 11RH02/1-5 (2011)
“AtomWork” DB. http://crystdb.nims.go.jp/index_en.html
“TKV” DB. http://www.chem.msu.su/cgi-bin/tkv.pl?show=welcome.html/welcome.html
Dudarev, V.A.: Information systems on inorganic chemistry and materials science integration. Krasand, Moscow. 320 p. (2016)
Zhuravlev, Y.I., Ryazanov, V.V., Senko, O.V.: Recognition. Mathematical methods. Program system. Practical applications. FAZIS, Moscow. 176 p. (2006)
Gladun, V.P.: Processes of forming of new knowledge. SD “Pedagog-6”, Sofia. 186 p. (1995)
Senko, O.V.: An optimal ensemble of predictors in convex correcting procedures. Pattern Recogn. Image Anal. 19(3), 465–468 (2009)
Yuan, G.-X., Ho, C.-H., Lin, C.-J.: An improved GLMNET for L1-regularized logistic regression. J. Mach. Learn. Res. 13, 1999–2030 (2012)
Yang, Y., Zou, H.: A coordinate majorization descent algorithm for L1 penalized learning. J. Stat. Comput. Simul. 84(1), 1–12 (2014)
STN website. http://www.stn-international.de/
Springer Materials. http://materials.springer.com/
Acknowledgements
The authors thank A. V. Stolyarenko, V. V. Ryazanov, O. V. Sen’ko, A. A. Dokukin for their help in an information-analytical system development. Work is partially supported by the Russian Foundation for Basic Research, projects 16-07-01028, 17-0701362 and 15-07-00980.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2017 Springer International Publishing AG
About this paper
Cite this paper
Kiselyova, N.N., Dudarev, V.A. (2017). Creating Inorganic Chemistry Data Infrastructure for Materials Science Specialists. In: Kalinichenko, L., Kuznetsov, S., Manolopoulos, Y. (eds) Data Analytics and Management in Data Intensive Domains. DAMDID/RCDL 2016. Communications in Computer and Information Science, vol 706. Springer, Cham. https://doi.org/10.1007/978-3-319-57135-5_16
Download citation
DOI: https://doi.org/10.1007/978-3-319-57135-5_16
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-57134-8
Online ISBN: 978-3-319-57135-5
eBook Packages: Computer ScienceComputer Science (R0)