Citing the Materials Project

If you use the Materials Project as a resource in your research, please cite the following work:

Version Info

PDApp version 0.3. Database version 2.0.0. Powered by pymatgen version 4.5.2.

A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions)
The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials, 2013, 1(1), 011002.
doi:10.1063/1.4812323
[bibtex]

Additionally, if you use a specific app or tool, please cite the following papers as well:

Materials Explorer

Elastic Properties

M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. K. Ande, S. van der Zwaag, J. J. Plata, C. Toher, S. Curtarolo, G. Ceder, K. A. Persson, M. Asta
Charting the complete elastic properties of inorganic crystalline compounds
Scientific Data 2: 150009 (2015).
doi:10.1038/sdata.2015.9
[bibtex]

Piezoelectric Properties

M. de Jong, W. Chen, H. Geerlings, M. Asta, K. A. Persson
A database to enable discovery and design of piezoelectric materials
Scientific Data 2: 150053 (2015).
doi:10.1038/sdata.2015.53
[bibtex]

Phase Diagram App

S. P. Ong, L. Wang, B. Kang, G. Ceder
Li-Fe-P-O2 Phase Diagram from First Principles Calculations.
Chemistry of Materials, 2008 20(5), 1798–1807.
doi:10.1021/cm702327g
[bibtex]

A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer, K. Persson, G. Ceder.
Formation enthalpies by mixing GGA and GGA + U calculations.
Physical Review B, 2011, 84(4), 045115.
doi:10.1103/PhysRevB.84.045115
[bibtex]

Battery Explorer

F. Zhou, M. Cococcioni, C. Marianetti, D. Morgan, G. Ceder
First-principles prediction of redox potentials in transition-metal compounds with LDA+U.
Physical Review B, 2004, 70, 235121.
doi:10.1103/PhysRevB.70.235121
[bibtex]

Safety / O2 release

L. Wang, T. Maxisch, G. Ceder
A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials
Chemistry of Materials, 2007, 19(3), 543–552.
doi:10.1021/cm0620943
[bibtex]

S. P. Ong, A. Jain, G. Hautier, B. Wang, G. Ceder
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations.
Electrochemistry Communications, 2010, 12(3), 427–430.
doi:10.1016/j.elecom.2010.01.010
[bibtex]

Bond valence diffusion data

S. Adams and R. P. Rao.
High power lithium ion battery materials by computational design.
Phys. Status Solidi A, 2011, 208 (8), 1746-1753.
doi:10.1002/pssa.201001116
[bibtex]

Reaction Calculator

A. Jain, G. Hautier, S. P. Ong, C. Moore, C. Fischer, K. Persson, G. Ceder.
Formation enthalpies by mixing GGA and GGA + U calculations.
Physical Review B, 2011, 84(4), 045115.
doi:10.1103/PhysRevB.84.045115
[bibtex]

Structure Predictor

G. Hautier, C. Fischer, V. Ehrlacher, A. Jain, G. Ceder
Data Mined Ionic Substitutions for the Discovery of New Compounds.
Inorganic chemistry, (17), 656–663.
doi:10.1021/ic102031h
[bibtex]

Crystal Toolkit

S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]

Nanoporous Materials Explorer

E. Haldoupis, J. S. Camp, Y. G. Chung, D. Nazarian, D. Gunter, D. Winston, M. Brafman, P. Bai, D. A. Gomez-Gualdron, J. Kim, C. M. Simon, M. W. Deem, L. Gagliardi, D. S. Sholl, B. Smit, R. Q. Snurr, D. G. Truhlar, K. A. Persson, M. Haranczyk, J. I. Siepmann
The Nanoporous Materials Explorer: Accelerating materials discovery through a genome approach.
In preparation.

S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]

Molecules Explorer

X. Qu, A. Jain, N. N. Rajput, L. Cheng, Y. Zhang, S. P. Ong, M. Brafman, E. Maginn, L. A. Curtiss, K. A. Persson
The Electrolyte Genome project: A big data approach in battery materials discovery
Computational Materials Science, 2015, 103, 56-57.
doi:10.1016/j.commatsci.2015.02.050
[bibtex]

L. Cheng, R. S. Assary, X. Qu, A. Jain, S. P. Ong, N. N. Rajput, K. Persson, L. A. Curtiss
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
The Journal of Physical Chemistry Letters, 2015, 6, 283-291.
doi:10.1021/jz502319n
[bibtex]

Redox Flow Battery (RFB) Dashboard

R. Dmello, J. D. Milshtein, F. R. Brushett, K. C. Smith
Cost-driven materials selection criteria for redox flow battery electrolytes
Journal of Power Sources, 2016, 330, 261-272.
doi:10.1016/j.jpowsour.2016.08.129
[bibtex]

Pymatgen open-source library

S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. Persson, G. Ceder
Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis.
Computational Materials Science, 2013, 68, 314–319.
doi:10.1016/j.commatsci.2012.10.028
[bibtex]

FireWorks open-source library

A. Jain, S. P. Ong, W. Chen, B. Medasani, X. Qu, M. Kocher, M. Brafman, G. Petretto, G.-M. Rignanese, G. Hautier, D. Gunter, and K. A. Persson
FireWorks: a dynamic workflow system designed for high-throughput applications
Concurrency and Computation: Practice and Experience, 2015, 27, 5037–5059.
doi: 10.1002/cpe.3505
[bibtex]

Materials API

S. P. Ong, S. Cholia, A. Jain, M. Brafman, D. Gunter, G. Ceder, and K. A. Persson
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles.
Computational Materials Science, 2015, 97, 209–215.
doi:10.1016/j.commatsci.2014.10.037
[bibtex]