The Materials Project: overview and infrastructure
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The Materials Project has released Pourbaix diagrams, which are phase diagrams as a function of pH and potential that can predict material stability under different environmental conditions. The diagrams are calculated using density functional theory data from the Materials Project database and allow users to explore how materials corrode or deposit as environmental conditions vary. They provide a useful tool for applications in areas like energy storage and catalysis.
![Thanks!
Berkeley Lab (Univ of California) Mail - [Matgen] Pourbaix Di... https://mail.google.com/mail/u/0/?ui=2&ik=19a06e26c2&view...
Kristin Persson <kapersson@lbl.gov>
H
H He
B
Be
C
Li
N
Li Be B C N O F Ne
1.381
Al
1.391
Cl
Mg
Na
P
S
Si
Na Mg Al Si P S Cl Ar
1.657
As
Br
Ca
Co
Cr
Cu
Fe
Ga
Ge
K
Mn
Ni
Sc
Se
Ti
V
Zn
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Ag
1.809
Cd
I
In
Mo
Nb
Pd
Rb
Rh
Ru
Sb
Sn
Sr
Tc
Te
Y
Zr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
[Matgen] Pourbaix 1.779
Diagrams on the Materials Project
4 messages
Au
Bi
support@materialsproject.org <support@materialsproject.org> Wed, Oct 2, 2013 at 2:41 PM
Reply-To: matgen@nersc.gov
To: matgen@nersc.gov
Hf
Hg
Ir
Os
Pb
Pt
Re
Ta
Tl
W
Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
1.864
Dy
Er
Eu
Gd
Ho
Lu
Tb
Tm
Yb
Pourbaix 4
Diagrams on the Materials Project
Today, app. Pourbaix 2
we are excited to announce the release of the Pourbaix diagram
diagrams are solid-aqueous phase diagrams as a function of
pH, standard hydrogen potential and composition that can be used to
E Ef (eV)
0
-2
-4
L B1|B Z X|Q F P1 Z|L P
Wave Vector
1.932
Rf Db Sg Bh Hs Mt
Ce
Nd
Np
Pr
Pa
Sm
Pu
Th
U
1 of 4 10/3/13 6:48 PM
Ba
Cs
Cs Ba
La
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Fr Ra
Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
2.281
2.087
2.016
1.409
1.837
1.871
2.097
1.767
1.782
1.81
2.476
1.672
2.056
2.033
2.061
1.815
1.776
2.074
1.781
0.971
1.937
1.928
2.055
1.978
2.002
1.936
2.058
2.191
1.383
1.948
1.658
1.806
1.942
1.482
1.652
1.958
2.141
1.748
2.085
1.712
2.104
2.083
1.89
2.246
1.95
2.08
2.268
1.935
1.917
1.917
1.753
1.944
1.884
1.88
1.628
2.09
1.983
1.989
1.931
2.163
1.91
1.99
2.165
1.84
2.082
2.015
2.092
1.824
1.947
2.06
1.876
1.749
1.993
Materials
Project
and
MAVRL
teams,
along
with
worldwide
collaborators!](https://image.slidesharecdn.com/jainmp-141111164256-conversion-gate02/85/The-Materials-Project-overview-and-infrastructure-21-320.jpg)
The Materials Project: overview and infrastructure
- 1. The Materials Project Overview and infrastructure Anubhav Jain, Berkeley LAB MAVRL Workshop, Nov 2014
- 2. ① Introduction to the Materials Project ② Overview of computational infrastructure 2
- 3. 3 • mostly DFT (for now) • mostly inorganics (for now)
- 4. Compounds Total Energies Optimized Structures Band Structures Elastic Tensor Defects today ~60,000 ✔ ✔ ~50% ~1000 (soon) ~100 (soon) near – term ~60,000 ✔ ✔ ✔ >5000 >500 medium – term 90,000 + (all of ICSD plus many predictions) ✔ ✔ ✔ common compounds common compounds
- 5. ¡ Search/explore DFT data on materials § many people seem to use it get optimized POSCARs ¡ Make interactive phase diagrams ¡ Make interactive Pourbaix diagrams (E-pH) ¡ Calculate reaction energies, compare w/expt ¡ Predict structures of new compositions ¡ Explore Li ion battery calculation data ¡ Edit crystals
- 6. 6
- 7. M. Meinert, M.P. Geisler, Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure, J. Magn. Magn. Mater. 341 (2013) 72–74. J. Rustad, Density functional calculations of the enthalpies of formation of rare-‐earth orthophosphates, Am. Mineral. 97 (2012) 791–799. M. Fondell, T.J. Jacobsson, M. Boman, T. Edvinsson, Optical quantum confinement in low dimensional hematite, J. Mater. Chem. A. 2 (2014) 3352.
- 8. K. He, Y. Zhou, P. Gao, L. Wang, N. Pereira, G.G. Amatucci, et al., Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-‐Ion Batteries., ACS Nano. 8 (2014) 7251–9. M.M. Doeff, J. Cabana, M. Shirpour, Titanate Anodes for Sodium Ion Batteries, J. Inorg. Organomet. Polym. Mater. 24 (2013) 5–14.
- 10. ! Materials Project team Any materials researcher
- 11. ① Introduction to the Materials Project ② Overview of computational infrastructure 11
- 12. The web site is only the tip of the iceberg… pymatgen FireWorks REST API custodian MPWorks MPEnv rubicon
- 14. We’ve developed several broadly useful software packages for the community • All codes are under 3 years old – but they are already used worldwide with healthy user communities and outside contributors/testers (physics/materials science) (general workflows / supercomputers) + custodian, pymatgen-db, MPWorks, MPEnv, materialsapi
- 15. Hierarchical design of codebases keeps infrastructure nimble to changes WORKFLOW CODE CHEMISTRY CODE
- 16. Many types of use cases FireWorks pymatgen custodian MPWorks Crystal workflows FireWorks pymatgen custodian rubicon (private) Molecule workflows pymatgen FireWorks external MAST, MaterialsHub external Berlin ML, JGI, MoDeNa
- 17. These codes are open-source • Whatever we develop can be used and extended by the community – http://www.github.com/materialsproject
- 18. The infrastructure allows us to be collaborative and scale beyond ourselves Code Paper Code Paper Code Paper Code Paper Paper Paper Paper Paper Paper Paper vs. Paper
- 19. The rest of this workshop • Explains the software tools in more detail • Workshop enough to get you started, but will not make you an expert • The only way to learn is to try it, read the manuals, and ask questions, e.g.: – https://groups.google.com/forum/#!forum/matproj-develop – https://groups.google.com/forum/#!forum/pymatgen • And finally …
- 20. Have faith that investing in learning is a good use of your time! (unless you plan to rePre in the next year, think of your long-‐term goals)
- 21. Thanks! Berkeley Lab (Univ of California) Mail - [Matgen] Pourbaix Di... https://mail.google.com/mail/u/0/?ui=2&ik=19a06e26c2&view... Kristin Persson <kapersson@lbl.gov> H H He B Be C Li N Li Be B C N O F Ne 1.381 Al 1.391 Cl Mg Na P S Si Na Mg Al Si P S Cl Ar 1.657 As Br Ca Co Cr Cu Fe Ga Ge K Mn Ni Sc Se Ti V Zn K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Ag 1.809 Cd I In Mo Nb Pd Rb Rh Ru Sb Sn Sr Tc Te Y Zr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe [Matgen] Pourbaix 1.779 Diagrams on the Materials Project 4 messages Au Bi support@materialsproject.org <support@materialsproject.org> Wed, Oct 2, 2013 at 2:41 PM Reply-To: matgen@nersc.gov To: matgen@nersc.gov Hf Hg Ir Os Pb Pt Re Ta Tl W Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 1.864 Dy Er Eu Gd Ho Lu Tb Tm Yb Pourbaix 4 Diagrams on the Materials Project Today, app. Pourbaix 2 we are excited to announce the release of the Pourbaix diagram diagrams are solid-aqueous phase diagrams as a function of pH, standard hydrogen potential and composition that can be used to E Ef (eV) 0 -2 -4 L B1|B Z X|Q F P1 Z|L P Wave Vector 1.932 Rf Db Sg Bh Hs Mt Ce Nd Np Pr Pa Sm Pu Th U 1 of 4 10/3/13 6:48 PM Ba Cs Cs Ba La La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr 2.281 2.087 2.016 1.409 1.837 1.871 2.097 1.767 1.782 1.81 2.476 1.672 2.056 2.033 2.061 1.815 1.776 2.074 1.781 0.971 1.937 1.928 2.055 1.978 2.002 1.936 2.058 2.191 1.383 1.948 1.658 1.806 1.942 1.482 1.652 1.958 2.141 1.748 2.085 1.712 2.104 2.083 1.89 2.246 1.95 2.08 2.268 1.935 1.917 1.917 1.753 1.944 1.884 1.88 1.628 2.09 1.983 1.989 1.931 2.163 1.91 1.99 2.165 1.84 2.082 2.015 2.092 1.824 1.947 2.06 1.876 1.749 1.993 Materials Project and MAVRL teams, along with worldwide collaborators!