The Materials Project Overview and infrastructure

Anubhav  Jain,  Berkeley  LAB  MAVRL  Workshop,  Nov  2014  

①  Introduction to the Materials Project

②  Overview of computational infrastructure

2  

3  

•  mostly  DFT  (for  now)  

•  mostly  inorganics  (for  now)  

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

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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.  

https://www.youtube.com/user/MaterialsProject   https://www.youtube.com/watch?v=cG1J6zeU0IM  

!

Materials Project team

Any materials researcher

①  Introduction to the Materials Project

②  Overview of computational infrastructure

11  

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 <kapersson@lbl.gov>

[Matgen] Pourbaix Diagrams on the Materials Project4 messages

support@materialsproject.org <support@materialsproject.org> Wed, Oct 2, 2013 at 2:41 PMReply-To: matgen@nersc.govTo: matgen@nersc.gov

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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Ef(e

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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

La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Fr Ra

Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Rf Db Sg Bh Hs Mt

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!