Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

https://journals.iucr.org/b/issues/2016/02/00/bm5086/bm5086.pdf

The Cambridge Structural Database

A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96. The proposed radii show a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking, notably the noble gases. The proposed set of radii therefore fills most of the gaps and solves some inconsistencies in currently used covalent radii. The transition metal and lanthanide contractions as well as the differences in covalent atomic radii between low spin and high spin configurations in transition metals are illustrated by the proposed radii set.

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Covalent radii revisited

High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for accelerating materials design and discovery by the amassing tens and even hundreds of thousands of DFT calculations in large databases. Complex materials problems can be approached much more efficiently and broadly through the sheer quantity of structures and chemistries available in such databases. Our HT DFT database, the Open Quantum Materials Database (OQMD), contains over 200,000 DFT calculated crystal structures and will be freely available for public use at http://oqmd.org
 . In this review, we describe the OQMD and its use in five materials problems, spanning a wide range of applications and materials types: (I) Li-air battery combination catalyst/electrodes, (II) Li-ion battery anodes, (III) Li-ion battery cathode coatings reactive with HF, (IV) Mg-alloy long-period stacking ordered (LPSO) strengthening precipitates, and (V) training a machine learning model to predict new stable ternary compounds.

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download
 . In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD. Researchers in the USA and Germany introduce a database of over 300,000 calculations detailing the electronic structure and stability of inorganic materials. Chris Wolverton and co-workers from Northwestern University and the Leibniz Institute for Information Infrastructure describe the structure of the Open Quantum Materials Database—a catalog storing information about the electronic properties of a significant fraction of the known crystalline solids determined using density functional theory calculations. Density functional theory is a powerful computational technique that uses quantum mechanics to determine the lowest energy state of the electrons travelling through a lattice of atoms. The researchers verified the accuracy of the calculations by comparing them to experimental results on 1,670 crystals. The database is freely available to scientists, enabling them to design and predict the properties of as yet unrealised materials.

/pdf/the-open-quantum-materials-database-oqmd-assessing-the-5duio4d19e.pdf

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

The materials community in both science and industry use crystallographic data models on a daily basis to visualize, explain and predict the behavior of chemicals and materials. Access to reliable information on the structure of crystalline materials helps researchers concentrate experimental work in directions that optimize the discovery process. The Inorganic Crystal Structure Database (ICSD) is a comprehensive collection of more than 60 000 crystal structure entries for inorganic materials and is produced cooperatively by Fachinformationszentrum Karlsruhe (FIZ), Germany, and the US National Institute of Standards and Technology (NIST). The ICSD is disseminated in computerized formats with scientific software tools to exploit the content of the database. Features of a new Windows-based graphical user interface for the ICSD are outlined, together with directions for future development in support of materials research and design.

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design.

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

This paper presents a bibliometric analysis of the literature published in the field of mathematics from 1868 to date. The data originate from the Zentralblatt MATH database. The increase rate of publications per year reflects the growth of the mathematics community and both can well be represented by exponential or linear functions, the latter especially after the Second World War. The distribution of publications follows Bradford?s law but in contrast to many other disciplines there is no strong domination of a small number of journals. The productivity of authors follows two inverse power laws of the Lotka form with different parameters, one in the range of low productivity and the other in the range of high productivity. The average productivity has changed only slightly since the year 1870. As far as multiple authorship is concerned the distribution of the number of authors per publication can be described quite well by a Gamma Distribution. The average number of authors per publication has been increasing steadily; while it was close to 1 up to the first quarter of the last century it has now reached a value of 2 in the last few years. This means that the percentage of single-authored papers has fallen from over 95% in the years before 1930 to about 30% today.

Mathematics 1868---2008: a bibliometric analysis

This is an application of the mathematical and statistical techniques of bibliometrics to the field of crystallography. This study is, however, restricted to inorganic compounds. The data were taken from the Inorganic Crystal Structure Database, which is a well defined and evaluated body of literature and data published from 1913 to date. The data were loaded in a relational database system, which allows a widespread analysis. The following results were obtained: The cumulative growth rate of the number of experimentally determined crystal structures is best described by a third-degree polynomial function. Except for the upper end of the curve, Bradford's plot can be described well by the analytical Leimkuhler function. The publication process is dominated by a small number of periodicals. The probability of the author productivity in terms of publications follows an inverse power law of the Lotka form and in terms of database entries an inverse power law in the Mandelbrot form. In both cases the exponent is about 1.7. For the lower tail of the data an exponential correction factor has to be applied. Multiple authorship has increased from 1.4 authors per publication to about four within the past eight decades. The author distribution itself is represented by a lognormal distribution.

Peter Luksch

Papers

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design.

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

Mathematics 1868---2008: a bibliometric analysis

A bibliometric study in crystallography.