A Community Contribution Framework for Sharing Materials Data with Materials Project

Huck, P.; Jain, Anubhav; Gunter, Dan; Winston, Donald; Persson, Kristin A.

doi:10.1109/escience.2015.75

Cited by 13 publications

(8 citation statements)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculations have shown this previously known compound to adopt space group Pna2 1 and be thermodynamically unstable at normal pressure. 47 At 50 GPa, this structure is ∼10 meV/ atom less stable than the R3 phase discovered in this work.…”

Section: ■ Results and Discussioncontrasting

confidence: 51%

Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets

et al. 2021

View full text Add to dashboard Cite

C-H-N-O system is central for organic chemistry and biochemistry, and plays a major role in planetary science (dominating the composition of "ice giants" Uranus and Neptune). The inexhaustible chemical diversity of this system at normal conditions explains it as the basis of all known life, but the chemistry of this system at high pressures and temperatures of planetary interiors is poorly known. Using ab initio evolutionary algorithm USPEX, we performed an extensive study of the phase diagram of the C-H-N-O system at pressures of 50, 200, and 400 GPa and temperatures up to 3000 K. Eight novel thermodynamically stable phases were predicted, including quaternary polymeric crystal C 2 H 2 N 2 O 2 and several new N-O and H-N-O compounds. We describe the main patterns of changes in the chemistry of the C-H-N-O system under pressure and confirm that diamond should be formed at conditions of the middle-ice layers of Uranus and Neptune. We also provide the detailed CH 4 -NH 3 -H 2 O phase diagrams at high pressures, which are important for a further improvement of the models of ice giants -and point out that current models are clearly deficient. In particular, in existing models Uranus and Neptune are presented to have identical composition, nearly identical pressure-temperature profiles, and a single convecting middle layer ("mantle") made of a mixture H 2 O : CH 4 : NH 3 = 56.5 : 32.5 : 11. Here we provide new insights shedding light into the difference of heat flows from Uranus and Neptune, which require them to have different compositions, pressuretemperature conditions, and a more complex internal structure.

show abstract

Section: ■ Results and Discussioncontrasting

confidence: 51%

Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Steps for further study and insights for design of other functional materials are discussed. Additionally, data from ab initio calculations are made freely available for further analyses via the Materials Project MPContribs Framework 27,28 at https://materialsproject.org/mpcontribs/ScreeningInorganicPV.…”

Section: Introductionmentioning

confidence: 99%

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

2019

View full text Add to dashboard Cite

Approximately 33,000 valence-precise, ordered, inorganic compounds tabulated in the Inorganic Crystal Structures Database have been screened for their potential as photovoltaic (PV) absorbers. This has been accomplished through the use of proxies for charge carrier mobilities and optical absorption properties from electronic structure calculations, in addition to constraints on thermodynamic stability. Preliminary screening of computed properties tabulated in the Materials Project database, with subsequent high(er)-fidelity electronic structure calculations of optical properties and band gap corrections indicate ≈200 known compounds on or near the convex hull which exhibit Spectroscopic Limited Maximum Efficiency (SLME) in excess of 25 % for a 500 nm thin film, in addition to possessing low effective masses for both electrons and holes. Among the predicted high-performers are nearly all the known commercial inorganic thin-film PV materials as well as several previously unexplored candidates. The new candidates are drawn from a diversity of chemical and structural families, including many chalcogenides and pnictides as well as anti-perovskites, skutterudites, and semiconducting intermetallics. Carrier effective masses, SLME, corrected band gaps, and other relevant information for ≈800 compounds are made available for further analyses via the Materials Project MPContribs Framework. Supporting Information Computed parameters for the ≈800 candidate phases, and further methodological details. Additionally, structured digital datasets of computed absorption spectra, densities of states, SLME, effective masses, and a list of all ≈33,000 phases which were screened are available at https://materialsproject.org/mpcontribs/ScreeningInorganicPV.

show abstract

“…Such a display may be prototyped by a contributor using the generic front-end of MPContribs, making customization optional. A screenshot of a prototype Contribution Details Page is shown in [3] featuring hierarchical and tabular data along with interactive and customizable graphs as well as search capabilities.…”

Section: Nanoporous Materials Explorermentioning

confidence: 99%

“…We briefly summarize the MPContribs framework here; details on the format and tools provided by the MPContribs framework are described in [3] and available online [8,9]. The three major features of the framework are (1) a text format and associated parsing tools that can flexibly incorporate user-defined data, (2) a RESTful API that can receive and update records in this format to a back-end database, and (3) a display framework for showing the data in the context of MP core databases.…”

Section: Mpcontribs Frameworkmentioning

confidence: 99%

“…In particular, we discuss how our framework for user contributed data, called MPContribs [3], is being extended to handle two major new use-cases: (1) simulation results for large numbers of new objects (i.e., crystals) with very different properties of interest and (2) experimental results that augment the simulation data for existing objects. Both these use-cases have general aspects that recur in other scientific projects, but here we describe the challenges and solutions in the context of two specific projects: for (1), incorporation of millions of nanoporous materials from the Nanoporous Materials Genome Project (NMGC) and for (2), analysis of high throughput spectroscopy data from the Advanced Light Source (ALS) at LBNL.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

User applications driven by the community contribution framework MPContribs in the Materials Project

Huck

Gunter

Cholia

et al. 2015

Concurrency and Computation

View full text Add to dashboard Cite

SUMMARYThis work discusses how the MPContribs framework in the Materials Project (MP) allows user-contributed data to be shown and analyzed alongside the core MP database. The Materials Project is a searchable database of electronic structure properties of over 65,000 bulk solid materials that is accessible through a web-based science-gateway. We describe the motivation for enabling user contributions to the materials data and present the framework's features and challenges in the context of two real applications. These use-cases illustrate how scientific collaborations can build applications with their own "user-contributed" data using MPContribs. The Nanoporous Materials Explorer application provides a unique search interface to a novel dataset of hundreds of thousands of materials, each with tables of user-contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental xray Spectroscopy application discusses a full workflow for the association, dissemination and combined analyses of experimental data from the Advanced Light Source with MP's theoretical core data, using MPContribs tools for data formatting, management and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the Materials Project website with minimal staff overhead while giving powerful tools for data search and display to the user community.

show abstract

A Community Contribution Framework for Sharing Materials Data with Materials Project

Cited by 13 publications

References 12 publications

Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets

Unusual Chemistry of the C–H–N–O System under Pressure and Implications for Giant Planets

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

User applications driven by the community contribution framework MPContribs in the Materials Project

Contact Info

Product

Resources

About