Abstract
Materials innovations enable new technological capabilities and drive major societal advancements but have historically required long and costly development cycles. The Materials Genome Initiative (MGI) aims to greatly reduce this time and cost. In this paper, we focus on data reuse in the MGI and, in particular, discuss the impact of three different computational databases based on density functional theory methods to the research community. We also discuss and provide recommendations on technical aspects of data reuse, outline remaining fundamental challenges, and present an outlook on the future of MGI’s vision of data sharing.
References
146
Referenced
135
10.1016/j.cossms.2013.10.004
/ Curr. Opin. Solid State Mater. Sci. / NSF cyberinfrastructures: A new paradigm for advancing materials simulation (2013)10.1038/npjcompumats.2015.8
/ npj Comput. Mater. / A bridge for accelerating materials by design (2015)10.1126/science.288.5468.993
/ Science / Designing a new material world (2000)10.1002/cplx.20309
/ Complexity / Towards quantification of the role of materials innovation in overall technological development (2012){'key': '2024032220514586200_c5', 'first-page': '28', 'article-title': 'Integrated computational materials engineering and materials genome initiative: Accelerating materials innovation', 'volume': '171', 'year': '2013', 'journal-title': 'Adv. Mater. Processes'}
/ Adv. Mater. Processes / Integrated computational materials engineering and materials genome initiative: Accelerating materials innovation (2013){'key': '2024032220514586200_c6', 'first-page': '42', 'article-title': 'Bringing new materials to market', 'volume': '98', 'year': '1995', 'journal-title': 'Technol. Rev.'}
/ Technol. Rev. / Bringing new materials to market (1995)10.1080/11035893809443985
/ Geol. Foeren. Stockholm Foerh. / Minerals of the Varuträsk pegmatite (1938)10.1149/1.1837571
/ J. Electrochem. Soc. / Phospho-olivines as positive-electrode materials for rechargeable lithium batteries (1997)10.1557/mrs.2011.31
/ MRS Bull. / Recharging lithium battery research with first-principles methods (2011){'volume-title': 'The TOP500: History, Trends, and Future Directions in High Performance Computing', 'year': '2014', 'key': '2024032220514586200_c10'}
/ The TOP500: History, Trends, and Future Directions in High Performance Computing (2014)10.1103/revmodphys.87.897
/ Rev. Mod. Phys. / Density functional theory: Its origins, rise to prominence, and future (2015)10.1063/1.4869598
/ J. Chem. Phys. / Perspective: Fifty years of density-functional theory in chemical physics (2014)10.1038/natrevmats.2015.4
/ Nat. Rev. Mater. / Computational predictions of energy materials using density functional theory (2016)10.1007/s10853-012-6424-0
/ J. Mater. Sci. / From the computer to the laboratory: Materials discovery and design using first-principles calculations (2012)10.1021/co200007w
/ ACS Comb. Sci. / Combinatorial and high-throughput screening of materials libraries: Review of state of the art (2011)10.1007/s11434-014-0120-1
/ Chin. Sci. Bull. / High-throughput experimental tools for the materials genome initiative (2014)10.1007/s10562-014-1442-y
/ Catal. Lett. / The materials super highway: Integrating high-throughput experimentation into mapping the catalysis materials genome (2014)10.1038/ncomms6441
/ Nat. Commun. / Concentration and chemical-state profiles at heterogeneous interfaces with sub-nm accuracy from standing-wave ambient-pressure photoemission (2014)10.1021/cr500084c
/ Chem. Rev. / Electron microscopy of solid catalysts—Transforming from a Challenge to a toolbox (2015)10.1038/nnano.2010.174
/ Nat. Nanotechnol. / Nanoscale mapping of ion diffusion in a lithium-ion battery cathode (2010)10.1021/nl404577c
/ Nano Lett. / Nanoscale imaging of lithium ion distribution during in situ operation of battery electrode and electrolyte (2014)10.1557/mrs.2011.306
/ MRS Bull. / Materials genome initiative and energy (2011)10.1007/s11837-011-0053-y
/ JOM / Integrated computational materials engineering: A perspective on progress and future steps (2011){'volume-title': 'Materials Genome Initiative Strategic Plan', 'year': '2014', 'author': 'National Science and Technology Council', 'key': '2024032220514586200_c24'}
/ Materials Genome Initiative Strategic Plan by National Science and Technology Council (2014)10.1557/mrs.2012.194
/ MRS Bull. / The materials genome initiative: One year on (2012)10.1557/mrs.2013.221
/ MRS Bull. / Universities prepare next-generation workforce to benefit from the materials genome initiative (2013)10.1016/j.scriptamat.2013.08.032
/ Scr. Mater. / Materials genomics: From CALPHAD to flight (2014)10.1557/mrs.2013.272
/ MRS Bull. / Interdisciplinary collaboration, robust funding cited as key to success of materials genome initiative program (2013)10.1557/mrs.2013.32
/ MRS Bull. / Workshop makes recommendations to increase diversity in materials science and engineering (2013)10.1021/acs.jchemed.5b00253
/ J. Chem. Educ. / Crystallographic information resources (2015)10.1557/mrs2006.226
/ MRS Bull. / Data mining in and around crystal structure databases (2006)10.1107/S0108768102003312
/ Acta Crystallogr., Sect. B: Struct. Sci. / The powder diffraction file: Present and future (2002)10.1016/j.calphad.2008.09.009
/ Calphad / FactSage thermochemical software and databases—Recent developments (2009){'key': '2024032220514586200_c34'}
{'key': '2024032220514586200_c35'}
{'edition': '6th ed.', 'volume-title': 'Materials Thermochemistry', 'year': '1993', 'key': '2024032220514586200_c36'}
/ Materials Thermochemistry (1993){'edition': '2nd ed.', 'volume-title': 'Binary Alloy Phase Diagrams', 'year': '1990', 'key': '2024032220514586200_c37'}
/ Binary Alloy Phase Diagrams (1990)10.1016/j.scriptamat.2013.06.013
/ Scr. Mater. / File and data repositories for next generation CALPHAD (2014)10.1016/j.scriptamat.2012.12.003
/ Scr. Mater. / CALPHAD, first and second generation—Birth of the materials genome (2014)10.1557/mrs.2013.168
/ MRS Bull. / Mandates for public access to publications and data on the horizon for US researchers (2013)10.1016/j.susc.2015.05.007
/ Surf. Sci. / Data sharing in surface science10.1021/acscatal.5b00538
/ ACS Catal. / Examples of effective data sharing in scientific publishing (2015)10.1039/C5EE03488D
/ Energy Environ. Sci. / Development of solar fuels photoanodes through combinatorial integration of Ni-La-Co-Ce oxide catalysts on BiVO4 (2015)10.1021/jz502319n
/ J. Phys. Chem. Lett. / Accelerating electrolyte discovery for energy storage by high throughput screening (2015)10.1016/j.commatsci.2015.02.050
/ Comput. Mater. Sci. / The electrolyte genome project: A big data approach in battery materials discovery (2015)10.1021/co5001579
/ ACS Comb. Sci. / Generating information rich high-throughput experimental materials genomes using functional clustering via multi-tree genetic programming and information theory (2015)10.1520/MPC20150014
/ Mater. Perform. Charact. / Materials databases infrastructure constructed by first principles calculations: A review (2015)10.1063/1.4812323
/ APL Mater. / Commentary: The materials project: A materials genome approach to accelerating materials innovation (2013)10.1016/j.commatsci.2012.02.002
/ Comput. Mater. Sci. / AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations (2012)10.1007/s11837-013-0755-4
/ JOM / Materials design and discovery with high-throughput density functional theory: The open quantum materials database (OQMD) (2013)10.1038/sdata.2015.9
/ Sci. Data / Charting the complete elastic properties of inorganic crystalline compounds (2015)10.1038/sdata.2015.53
/ Sci. Data / A database to enable discovery and design of piezoelectric materials (2015)10.1088/1749-4699/3/1/015004
/ Comput. Sci. Discovery / ESTEST: A framework for the validation and verification of electronic structure codes (2010)- See http://nomad-repository.eu/cms/ for the NoMaD repository.
10.1016/j.commatsci.2011.02.023
/ Comput. Mater. Sci. / A high-throughput infrastructure for density functional theory calculations (2011)10.1016/j.commatsci.2010.05.010
/ Comput. Mater. Sci. / High-throughput electronic band structure calculations: Challenges and tools (2010)10.1016/j.commatsci.2015.07.019
/ Comput. Mater. Sci. / The AFLOW standard for high-throughput materials science calculations (2015)10.1021/acs.jpcc.5b06351
/ J. Phys. Chem. C / DFT analysis of NO oxidation intermediates on undoped and doped LaCoO3 perovskite (2015)10.1039/C5TA08574H
/ J. Mater. Chem. A / First principles study on electrochemical and chemical stability of the solid electrolyte-electrode interfaces in all-solid-state Li-ion batteries (2015)10.1021/acsami.5b07517
/ ACS Appl. Mater. Interfaces / Origin of outstanding stability in the lithium solid electrolyte materials: Insights from thermodynamic analyses based on first principles calculations (2015){'year': '2015', 'key': '2024032220514586200_c61', 'article-title': 'Computational and experimental investigation of unreported transition metal selenides and sulphides'}
/ Computational and experimental investigation of unreported transition metal selenides and sulphides (2015)10.1021/acs.inorgchem.5b01705
/ Inorg. Chem. / Anionic ordering and thermal properties of FeF3 center dot 3H2O (2015)10.1021/acs.chemmater.5b02026
/ Chem. Mater. / Prediction of stable nitride perovskites (2015)10.1016/j.calphad.2015.06.006
/ Calphad / Thermodynamic modelling of the general NiAs-type structure: A study of first principle energies of formation for binary Ni-containing B8 compounds (2015)10.1007/s11837-011-0102-6
/ J. Mater. / The potential of atomistic simulations and the knowledge base of interatomic models (2011)10.1016/j.cossms.2013.10.001
/ Curr. Opin. Solid State Mater. Sci. / Considerations for choosing and using force fields and interatomic potentials in materials science and engineering (2013)10.1016/j.actamat.2015.08.052
/ Acta Mater. / Angular-dependent interatomic potential for the Cu–Ta system and its application to structural stability of nano-crystalline alloys (2015)10.1016/j.scriptamat.2015.09.041
/ Scr. Mater. / A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments (2016)10.1007/s11837-006-0223-5
/ JOM / Integrated computational materials engineering: A new paradigm for the global materials profession (2006)10.1016/j.jallcom.2014.10.106
/ J. Alloys Compd. / DFT study of the cohesive and structural properties of Y Ni5Hx compounds (2015)10.1016/j.jallcom.2015.09.101
/ J. Alloys Compd. / Novel crystal structures for lithium–silicon alloy predicted by minima hopping method (2016)10.1021/acs.jctc.5b00529
/ J. Chem. Theory Comput. / Optimized exchange and correlation semilocal functional for the calculation of energies of formation (2015)10.1103/PhysRevB.92.115140
/ Phys. Rev. B / Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels (2015)10.1039/C5TA01616A
/ J. Mater. Chem. A / Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12 (2015)10.1140/epjb/e2015-50478-x
/ Eur. Phys. J. B / A density functional (PBE, PBEsol, HSE06) study of the structural, electronic and optical properties of the ternary compounds AgAlX2 (X = S, Se, Te) (2015)10.1007/s11837-015-1594-2
/ JOM / Beyond atomic sizes and Hume-Rothery rules: Understanding and predicting high-entropy alloys (2015)10.1016/j.commatsci.2012.10.028
/ Comput. Mater. Sci. / Python materials genomics (pymatgen): A robust, open-source python library for materials analysis (2013)10.1039/c2ee22341d
/ Energy Environ. Sci. / New cubic perovskites for single-and two-photon water splitting using the computational materials repository (2012)10.1039/c1ee02717d
/ Energy Environ. Sci. / Computational screening of perovskite metal oxides for optimal solar light capture (2012)10.1039/C5TA05741H
/ J. Mater. Chem. A / Lead-free germanium iodide perovskite materials for photovoltaic application (2015)10.1016/j.commatsci.2015.03.008
/ Comput. Mater. Sci. / Stability and formation of long period stacking order structure in Mg-based ternary alloys (2015)10.1063/1.4905141
/ J. Chem. Phys. / Novel phases of lithium-aluminum binaries from first-principles structural search (2015)10.1021/acs.chemmater.5b03536
/ Chem. Mater. / Cation-mutation design of quaternary nitride semiconductors lattice-matched to GaN (2015)10.1016/j.commatsci.2015.11.025
/ Comput. Mater. Sci. / Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials (2016)10.1021/acs.jpclett.5b00353
/ J. Phys. Chem. Lett. / Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: A computational screening approach (2015)10.1021/acsami.5b03863
/ ACS Appl. Mater. Interfaces / Structural transformation of MXene (V 2C, Cr2C, and Ta2C) with O groups during lithiation: A first principles investigation (2015)10.1016/j.jfluchem.2015.12.002
/ J. Fluorine Chem. / Fluoride ion batteries: Theoretical performance, safety, toxicity, and a combinatorial screening of new electrodes (2016)10.1021/acs.jpcc.5b10071
/ J. Phys. Chem. C / Descriptors of oxygen-evolution activity for oxides: A statistical evaluation (2016)10.1103/PhysRevLett.115.205901
/ Phys. Rev. Lett. / Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization (2015)10.1021/ic501362b
/ Inorg. Chem. / High-throughput ab initio screening for two-dimensional electride materials (2014)10.1149/2.0671514jes
/ J. Electrochem. Soc. / Sodium charge storage in thin films of MnO2 derived by electrochemical oxidation of MnO atomic layer deposition films (2015)10.1088/0957-4484/25/41/415502
/ Nanotechnology / GaN nanowire coated with atomic layer deposition of tungsten: A probe for near-field scanning microwave microscopy (2014)10.1149/2.083112jes
/ J. Electrochem. Soc. / Alloy negative electrodes for high energy density metal-ion cells (2011)10.1007/s10853-015-9389-y
/ J. Mater. Sci. / A review of phase equilibria in Heusler alloy systems containing Fe, Co or Ni (2015)10.1016/j.jallcom.2015.11.126
/ J. Alloys Compd. / Standard enthalpies of formation of selected Ni2Y Z Heusler compounds (2016)10.1016/j.intermet.2014.10.019
/ Intermetallics / Intermetallics enthalpies of formation of selected Pd2Y Z Heusler compounds (2015)10.1016/j.jallcom.2015.02.089
/ J. Alloys Compd. / Standard enthalpies of formation of selected Ru2Y Z Heusler compounds (2015)10.1016/j.jct.2015.07.016
/ J. Chem. Thermodyn. / Standard enthalpies of formation of selected XYZ half-Heusler compounds (2015)10.1021/nn502284y
/ ACS Nano / Sodiation via heterogeneous disproportionation in FeF2 electrodes for sodium-ion batteries (2014)10.1021/ja5081647
/ J. Am. Chem. Soc. / Pyrite formation via kinetic intermediates through low-temperature solid-state metathesis (2014)10.1039/C4TA04299A
/ J. Mater. Chem. A / Understanding the defect chemistry of alkali metal strontium silicate solid solutions: Insights from experiment and theory (2014)10.1016/j.elecom.2014.12.022
/ Electrochem. Commun. / A novel intercalation cathode material for sodium-based batteries (2015)10.1149/2.1051501jes
/ J. Electrochem. Soc. / A combinatorial investigation of Fe-Si-Zn thin film negative electrodes for Li-ion batteries (2014)10.1016/j.jallcom.2015.07.229
/ J. Alloys Compd. / Amorphous phase formation in Co–Cu–Zr–B-based immiscible alloys (2015)10.1149/2.0731509jes
/ J. Electrochem. Soc. / Combinatorial investigations of Ni-Si negative electrode materials for Li-ion batteries (2015)10.1039/c3ta14846g
/ J. Mater. Chem. A / Optical quantum confinement in low dimensional hematite (2014)10.1126/science.1158722
/ Science / Insights into current limitations of density functional theory (2008)10.1016/j.commatsci.2014.10.037
/ Comput. Mater. Sci. / The materials application programming interface (API): A simple, flexible and efficient API for materials data based on representational state transfer (REST) principles (2015)10.1002/cpe.3698
/ Concurr. Comput. Pract. Exp. / User applications driven by the community contribution framework MPContribs in the materials project{'year': '2015', 'key': '2024032220514586200_c110', 'article-title': 'A community contribution framework for sharing materials data with materials project'}
/ A community contribution framework for sharing materials data with materials project (2015)10.1107/s010876739101067x
/ Acta Crystallogr., Sect. A: Found. Crystallogr. / The crystallographic information file (CIF): A new standard archive file for crystallography (1991)10.1145/1966895.1966900
/ An overview of the HDF5 technology suite and its applications (2011)10.1109/38.56302
/ IEEE Comput. Graphics Appl. / NetCDF: An interface for scientific data access (1990){'key': '2024032220514586200_c114', 'first-page': '27', 'article-title': 'Extensible markup language (XML)', 'volume': '2', 'year': '1997', 'journal-title': 'World Wide Web J.'}
/ World Wide Web J. / Extensible markup language (XML) (1997)-
D.
Crockford
, “The application/json media type for javascript object notation (json),” RFC 7159, 2006.
(
10.17487/rfc4627
) 10.1039/b008780g
/ New J. Chem. / Development of chemical markup language (CML) as a system for handling complex chemical content (2001){'key': '2024032220514586200_c117', 'first-page': '35', 'article-title': 'MatML: A data interchange markup language', 'volume': '161', 'year': '2003', 'journal-title': 'Adv. Mater. Process.'}
/ Adv. Mater. Process. / MatML: A data interchange markup language (2003){'key': '2024032220514586200_c118'}
{'volume-title': 'Architectural Styles and the Design of Network-based Software Architectures', 'year': '2000', 'key': '2024032220514586200_c119'}
/ Architectural Styles and the Design of Network-based Software Architectures (2000)10.1103/PhysRevB.54.11169
/ Phys. Rev. B / Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set (1996){'key': '2024032220514586200_c121'}
{'key': '2024032220514586200_c122'}
10.1021/ed100697w
/ J. Chem. Educ. / ChemSpider: An online chemical information resource (2010)-
J. A.
Warren
and R. F.Boisvert, “Building the materials innovation infrastructure: Data and standards,” NIST Report No. NISTIR 7898, 2012.10.6028/NIST.IR.7898
(
10.6028/NIST.IR.7898
) 10.1186/s40192-014-0022-8
/ Integr. Mater. Manuf. Innovation / Making materials science and engineering data more valuable research products (2014)10.1007/s11837-015-1487-4
/ JOM / Strategy for extensible, evolving terminology for the materials genome initiative efforts (2015)10.1021/cm400893e
/ Chem. Mater. / Data-driven review of thermoelectric materials: Performance and resource considerations (2013)10.1016/j.commatsci.2015.11.006
/ Comput. Mater. Sci. / TE design lab: A virtual laboratory for thermoelectric material design (2016)10.1103/PhysRevB.85.155208
/ Phys. Rev. B / Accuracy of density functional theory in predicting reaction energies from binary to ternary oxides and its implication on phase stability (2011)10.1103/PhysRevB.84.045115
/ Phys. Rev. B / Formation enthalpies by mixing GGA and GGA + U calculations (2011)10.1103/PhysRevB.87.075150
/ Phys. Rev. B / Approaching chemical accuracy with density functional calculations: Diatomic energy corrections (2013)10.1103/physrevb.85.115104
/ Phys. Rev. B / Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies (FERE) (2011)10.1103/PhysRevB.78.245207
/ Phys. Rev. B / Semiconductor thermochemistry in density functional calculations (2008)10.1038/525306a
/ Nature / Interdisciplinary research by the numbers (2015)10.1557/mrs.2013.187
/ MRS Bull. / Big data are shaping the future of materials science (2013)10.1146/annurev-matsci-070214-020844
/ Annu. Rev. Mater. Res. / Materials data science: Current status and future outlook (2015)10.1038/498255a
/ Nature / The big challenges of big data (2013)10.1016/j.parco.2011.05.005
/ Parallel Comput. / Swift: A language for distributed parallel scripting (2011)10.1016/j.commatsci.2015.09.013
/ Comput. Mater. Sci. / AiiDA: Automated interactive infrastructure and database for computational science (2016)10.1002/cpe.3505
/ Concurr. Comput. Pract. Exp. / FireWorks: A dynamic workflow system designed for high-throughput applications (2015)10.1561/2200000006
/ Found. Trends Mach. Learn. / Learning deep architectures for AI (2009)10.1136/bmj.319.7209.0a10.1561/2000000039
/ Found. Trends Signal Process. / Deep learning: Methods and applications (2013)10.1126/science.aab3050
/ Science / Human-level concept learning through probabilistic program induction (2015)10.1016/S1369-7021(05)71123-8
/ Mater. Today / Materials informatics (2005)10.1557/mrs.2015.8010.1557/mrs.2015.19
/ MRS Bull. / Hackathon aims to solve materials problems (2015)10.1557/mrs.2015.291
/ MRS Bull. / Federal agencies announce materials data challenge (2015)
Dates
Type | When |
---|---|
Created | 9 years, 4 months ago (March 24, 2016, 1 p.m.) |
Deposited | 2 months, 3 weeks ago (May 29, 2025, 3:29 p.m.) |
Indexed | 1 day, 17 hours ago (Aug. 20, 2025, 8:30 a.m.) |
Issued | 9 years, 4 months ago (March 24, 2016) |
Published | 9 years, 4 months ago (March 24, 2016) |
Published Online | 9 years, 4 months ago (March 24, 2016) |
Published Print | 9 years, 3 months ago (May 1, 2016) |
Funders
1
U.S. Department of Energy
10.13039/100000015
Region: Americas
gov (National government)
Labels
8
- Energy Department
- Department of Energy
- United States Department of Energy
- ENERGY.GOV
- US Department of Energy
- USDOE
- DOE
- USADOE
Awards
2
- DE-AC02-05CH11231
- EDCBEE
@article{Jain_2016, title={Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases}, volume={4}, ISSN={2166-532X}, url={http://dx.doi.org/10.1063/1.4944683}, DOI={10.1063/1.4944683}, number={5}, journal={APL Materials}, publisher={AIP Publishing}, author={Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand}, year={2016}, month=mar }