the materials project: overview and infrastructure
TRANSCRIPT
The Materials Project Overview and infrastructure
Anubhav Jain, Berkeley LAB MAVRL Workshop, Nov 2014
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
¡ 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
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.
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.
The web site is only the tip of the iceberg…
pymatgen FireWorks REST API custodian MPWorks MPEnv rubicon
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
+ custodian, pymatgen-db, MPWorks, MPEnv, materialsapi
(physics/materials science) (general workflows / supercomputers)
Hierarchical design of codebases keeps infrastructure nimble to changes
WORKFLOW CODE
CHEMISTRY CODE
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
These codes are open-source • Whatever we develop can be used and
extended by the community – http://www.github.com/materialsproject
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
Paper vs.
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 …
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)
Thanks!
Kristin Persson <[email protected]>
[Matgen] Pourbaix Diagrams on the Materials Project4 messages
[email protected] <[email protected]> Wed, Oct 2, 2013 at 2:41 PMReply-To: [email protected]: [email protected]
Pourbaix Diagrams on the Materials Project
Today, we are excited to announce the release of the Pourbaix diagramapp. Pourbaix diagrams are solid-aqueous phase diagrams as a function ofpH, standard hydrogen potential and composition that can be used to
Berkeley Lab (Univ of California) Mail - [Matgen] Pourbaix Di... https://mail.google.com/mail/u/0/?ui=2&ik=19a06e26c2&view...
1 of 4 10/3/13 6:48 PM
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H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba
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1.779Ag
1.657Al
1.809As
1.864Au
1.381B
2.281Ba
1.391Be
2.087Bi
2.016Br
1.409C
1.837Ca
1.871Cd
2.097Ce
1.767Cl
1.782Co
1.81Cr
2.476Cs
1.672Cu
2.056Dy
2.033Er
2.061Eu
1.815Fe
1.776Ga
2.074Gd
1.781Ge
0.971H
1.937Hf
1.928Hg
2.055Ho
1.978I
2.002In
1.936Ir
2.058K
2.191La
1.383Li
1.948Lu
1.658Mg
1.806Mn
1.942Mo
1.482N
1.652Na
1.958Nb
2.141Nd
1.748Ni
2.085Np
1.932Os
1.712P
2.104Pa
2.083Pb
1.89Pd
2.246Pr
1.95Pt
2.08Pu
2.268Rb
1.935Re
1.917Rh
1.917Ru
1.753S
1.944Sb
1.884Sc
1.88Se
1.628Si
2.09Sm
1.983Sn
1.989Sr
1.931Ta
2.163Tb
1.91Tc
1.99Te
2.165Th
1.84Ti
2.082Tl
2.015Tm
2.092U
1.824V
1.947W
2.06Y
1.876Yb
1.749Zn
1.993Zr
Materials Project and MAVRL teams, along with worldwide collaborators!