For MAVRL Workshop 2014

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.

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

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!