ICME Workshop Jul 2014 - The Materials Project

The Materials Project
Computing the Materials
Genome
Shyue Ping Ong, University of California, San Diego

Computational Materials Design
- Making a better Li-ion battery cathode with DFT
The Materials Project
- Computing all known inorganic materials
- Open science API and software
The Future

Materials are a key bottleneck in many
technologies
~20 years
Traditional materials
development
First proposed in 1970s.
Commercialized by Sony in 1991.
Materials Data from: Eagar, T.; King, M. Technology Review (00401692) 1995, 98, 42.

Materials are a key bottleneck in many
technologies
<<20 years
Data-driven
materials design
Materials Data from: Eagar, T.; King, M. Technology Review (00401692) 1995, 98, 42.

First principles materials design
Basic laws of Physics
Eψ(r) = −
h 2
2m
∇2ψ(r)+V(r)ψ(r)
Material Properties
Generally applicable to
any chemistry
Density functional theory (DFT)
approximation

Many properties of a material can now be
computed before a material is ever made
+ =
ΔH = [ E (X) + E (Y) ] – E(XY)
4.5
4
3.5
3
2.5
2
1.5
1
0.5
0
Voltage
(V)
computed experimental
literature
Phase Stability
Ionic Diffusion
Voltage
morphology
Band gaps
Gas release Reaction energies
Stability in water
Computational Capability
Leveraged for Many
Applications!

HT materials design is now a reality
VASP NwChem
Quantum
Espresso
Gaussian
Moore’s Law

HT first principles calculations has had
significant impact in many areas
Hydrogen Evolution Catalysts Solar light capture
Castelli et al. Energy & Environ. Sci., 2012,
5(2), 5814
Inorganic Scintillators
Setyawan et al. ACS combinatorial
science, 2011, 13(4), 382–90.
Alapati et al. J. Physical Chemistry
B, 2006, 110(17), 8769–76
Hydrogen storage
Greeley et al. Nat. Mater. , 2006, 5(11),
909–13.
Organic Photovoltaics
Sokolov et al. Nat. Comms. 2011, 2, 437.

What are Li-ion batteries?
¨ Most popular type of
rechargeable battery for
portable consumer
electronics
¨ Increasingly the battery
of choice for large scale
applications such as
electric vehicles (EVs) and
plug-in hybrid EVs.
J. Tarascon, M., Armand, Nature, 2001, 414, 359–67.

How do Li-ion batteries work?
LiCo3+O2← → # Li1−xCo4+
1−xO2+ x Li+ + x e−
x Co3+
Voltage = −
E(LiCoO2 )− E(Li1−xCoO2 )− xE(Li)
xFe
Capacity =
No. of Li transferred
Weight or vol.
Redox couple

Important properties for a Li-ion battery
cathode (and how to calculate them)
High
Voltage
< 4.5V
High
Capacity
High Li+
diffusivity
Good
Stability
Thermal
Safety
High energy density
(Voltage x Capacity)
If we can calculate relevant
LiCoO2 properties Good cyclability
for one material, why
not and do power
it for all known materials?
Material must be
synthesizable
Charged cathode does
not evolve O2 easily
Li
Li 11
250
200
150
100
50
0
PO
O
2
O
Fe(PO
Fe
P
4
P
2
(PO
O
3
2
P
2
O
5
P
2
LiFeO
2
Li
3
4
Li
FeO
5
4
LiPO
3
Fe
2
)
3
3
O
12
Fe
2
O
7
FeP
4
4
O
7
Fe
3
)
2
4
LiFePO
4
Capacity =
No. of Li transferred
Weight or vol.
0 0.2 0.4 0.6 0.8 1
Diffusion coordinate
Energy (meV)
LCO
NCO
NaCoO2
Voltage = −
E(LiCoO2 )− E(Li1−xCoO2 )− xE(Li)
xFe

Known
compounds
High-throughput
materials design
framework
New
compounds
permutation strategy
Database
Initial screening
(non-computational)
Computational
Screening
Candidate materials
Property
computation
Data mining
Discussion
compound flow
Heuristic
Information
knowledge flow
ICSD
Experimental evaluation
A. Jain, G. Hautier, C. Moore, S. P. Ong, C. Fischer, T. Mueller, K. Persson, G. Ceder. Computational Materials Science, 2011, 50(8),
2295–2310.

High-throughput screening of voltage
and capacity
High voltage destroys electrolyte and is associated
Range of today’s
known materials
with lack of safety.
High capacity
tends to be
associated with
instability of
structure
Prioritize compounds:
i) Stability
ii) Energy density,
iii) Thermal safety, …

Data-mined design map for the
phosphate chemistry
Only 3 single redox
couples have the right
average voltage and
capacity to be
commercially competitive!
G. Hautier, A. Jain, S. P. Ong, B. Kang, C. Moore, R. Doe, G. Ceder. Chem. Mater., 2011, 23(15), 3495-3508.

Discovery – and confirmation – of
completely new classes for Li-ion cathodes
Chemistry Novelty Potential energy
density improv.
over LiFePO4
Percent of capacity
already achieved
in the lab
LiMnBO3 Compound known
(new electrochem.)
50% greater ~45%
Li9V3(P2O7)3(PO4)2 New
(never reported)
20% greater ~60%
Li3M(PO4)(CO3)
M=Fe, Mn, Co, ...
New
(never reported)
40% greater ~45%
Sidorenkite
Na3Mn(PO4)(CO3)
G. Hautier, A. Jain, H. Chen, C. Moore, S. P. Ong, & G. Ceder. Journal of Materials Chemistry, 2012, 21, 17147–17153.

Electrochemistry of Li3Fe(CO3)(PO4)
¨ Hydrothermally synthesized Na3Fe(CO3)(PO4), followed by Li
ion-exchange
¨ 90% of the full capacity (110 mAh/g) reversibly achieved
¨ Good rate capability: C/5, room temperature
¨ 3V voltage in excellent agreement with computations
H. Chen, et al. Chemistry of Materials, 2012, 24(11), 2009–2016.

“Information wants to be free.”
– Steward Brand, 1960s

“Information wants to be free and
code wants to be wrong.”
– RSA Conference 2008

“Materials information and code
wants to be free and right.”
– Unnamed developer, Materials Project

June 2011: Materials Genome Initiative which
aims to “fund computational tools, software, new
methods for material characterization, and the
development of open standards and databases that
will make the process of discovery and development
of advanced materials faster, less expensive, and
more predictable”
The Materials Project is an open science
project to make the computed properties of
all known inorganic materials publicly
available to all researchers to accelerate
materials innovation.
https://www.materialsproject.org

As of Jul 21 2014"
q Over 49,000 compounds,
and growing"
q Diverse set of many
properties"
q Structural (lattice
parameters, atomic
positions, etc.), "
q Energetic (formation
energies, phase stability,
etc.) "
q Electronic structure (DOS,
Bandstructures) "
q Suite of Web Apps for
materials analysis"

New integrated web interface
Materials Explorer: Search for materials by formula,
elements or properties
Battery Explorer: Search for battery materials by
voltage, capacity and other properties
Crystal Toolkit: Design new materials from existing
materials
Structure Predictor: Predict novel structures
Phase Diagram App: Generate compositional and
grand canonical phase diagrams
Pourbaix Diagram App: Generate Pourbaix
diagrams
Reaction Calculator: Balance reactions and calculate
their enthalpies

The Materials Project Open Software
Stack
¨ HT electronic structure calculations introduces unique
requirements
¤ Materials analysis – Python Materials Genomics
¤ Error checking and recovery – Custodian
¤ Scientific Workflows - Fireworks

Sustainable software development
¨ Open-source
¤ Managed via
¤ More eyes => robustness
¤ Contributions from all over the world
¨ Benevolent dictators
¤ Unified vision
¤ Quality control
¨ Clear documentation
¤ Prevent code rot
¤ More users
¨ Continuous integration and testing
¤ Ensure code is always working

Python Materials Genomics (pymatgen)
¨ Core materials analysis powering the Materials
Project
¨ Defines core extensible Python objects for materials
data representation.
¨ Provides a robust and well-documented set of
structure and thermodynamic analysis tools relevant to
many applications.
¨ Establishes an open platform for researchers to
collaboratively develop sophisticated analyses of
materials data.

ICME Workshop Jul 2014 - The Materials Project

FireWorks is the Workflow Manager
31
Custom material
A cool material !!
Lots of information about
cool material !!
Submit!
Input generation
(parameter choice) Workflow mapping
Supercomputer
submission /
monitoring
Error
handling File Transfer
File Parsing /
DB insertion

FireWorks as a platform
Community can write any
workflow in FireWorks
à
We can automate it over
most supercomputing
resources
structure
charge
Band
structure
DOS
Optical
XAFS
spectra
phonons
GW

Workflows in Development by Internal/
External Collaborations
¨ Elastic constants (in production)
¨ Thermal properties (Phonon / GIBBS: in testing)
¨ Surfaces (in testing)
¨ GW / hybrid calculations
¨ ABINIT workflows (Geoffroy Hautier, UCL)
¨ Any code can be added and automated

Materials
Project DB
How do I
access MP
data?

Materials
Project DB
How do I
access MP
data?
Option 1: Direct access
Most flexible and powerful, but
• User needs to know db language
• Security is an issue
• Fragile – if db tech or schema
changes, user’s analysis breaks

Materials
Project DB
How do I
access MP
data?
Option 2: Web Apps
Pros
• Intuitive and user-friendly
• Secure
Cons
• Significant loss in flexibility
and power
Web Apps

Materials
Project DB
How do I
access MP
data?
Option 3: Web Apps
built on RESTful API
Pros
• Intuitive and user-friendly
• Secure
Web Apps
RESTful API
• Programmatic access for developers
and researchers

The Materials API
An open platform for accessing Materials
Project data based on REpresentational State
Transfer (REST) principles.
Flexible and scalable to cater to large
number of users, with different access
privileges.
Simple to use and code agnostic.

A REST API maps a URL to a resource.
Example:
GET https://api.dropbox.com/1/account/info
Returns information about a user’s account.
Methods: GET, POST, PUT, DELETE, etc.
Response: Usually JSON or XML or both

Preamble
Identifier, typically a
formula (Fe2O3), id
(1234) or chemical
system (Li-Fe-O)
Property
https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy
Data type (vasp,
exp, etc.)
Request
type

Secure access
An individual API key provides secure access
with defined privileges.
All https requests must supply API key as
either a “x-api-key” header or a GET/POST
“API_KEY” parameter.
API key available at
https://www.materialsproject.org/dashboard

Sample output (JSON)
¨ Intuitive response
format
¨ Machine-readable
(JSON parsers
available for most
programming
languages)
¨ Metadata provides
provenance for
tracking
{
}
created_at: "2014-07-18T11:23:25.415382",
valid_response: true,
version: {
},
-
pymatgen: "2.9.9",
db: "2014.04.18",
rest: "1.0"
response: [
],
-
{
},
-
energy: -67.16532048,
material_id: "mp-24972"
{
},
-
energy: -132.33035197,
material_id: "mp-542309"
+ {…},
+ {…},
+ {…},
+ {…},
+ {…},
+ {…},
+ {…},
+ {…}
copyright: "Materials Project, 2012"

Improved
accessibility of
data
More
developers of
analyses and
apps
Increased data
value

The Materials API
+
=
Powerful materials
analytics

Generating any phase diagram with
5 lines of code
a = MPRester("YOUR_API_KEY")
entries = a.get_entries_in_chemsys([‘Li’, ‘Sn’, ‘S’])
pd = PhaseDiagram(entries)
plotter = PDPlotter(pd)
plotter.show()

Verifying a new structure (Li4SnS4)
with 1 calculation & 9 lines of code
drone = VaspToComputedEntryDrone()
queen = BorgQueen(drone, rootpath=".”)
entries = queen.get_data()
a = MPRester("YOUR_API_KEY")
mp_entries = a.get_entries_in_chemsys([‘Li’, ‘Sn’, ‘S’])
entries.extend(mp_entries)
pd = PhaseDiagram(entries)
plotter = PDPlotter(pd)
plotter.show()

The Materials API + pymatgen in Education
– UCSD’s NANO 106
¨ Data mined over the Materials Project’s 49,000+ unique
crystals
P21/c is the most common
space group, comprising
~9.8% of all compounds
http://www.bit.ly/sg_stats

Feedback and Comments
“I had the materialsproject.org site open in class today on the TiO2 polymorphs and was
showing students how to estimate an initial volume for a geometry optimization.”
“I extensively use the website to gain access to cif
files and many other data”
“Is the materialsproject.org open source, so that a
community may further develop it?”
“First off, you have created an excellent website, it is very well organized, nicely presented and very
useful. I would like to suggest that on this "Calculated X-ray Diffraction Pattern" page that you
present the diffraction peaks as a function of Q instead of 2Theta”
“I am using some data from materials project in my research... Congratulations for the project”
“Materials Project is a wonderful project. Please accept my appreciation to you to release it
free and easy to access to all DFT researchers.” … Toyota
“I am enjoying materialsproject.org a lot these days - it is wonderful to be able to do research
without doing a single calculation ;-) “
“I am so incredibly happy an effort like this exists now... I have been lamenting for years that despite
the importance of materials we have remained relatively unaided by the information age. Please
please don't stop growing!” Cymbet

The Materials Genomics Cloud
¨ Cloud compute, store and analyze platform for materials
researchers
¨ Target users: Theory AND experimental researchers
¨ Objectives:
¤ Guides researchers in the design of novel materials with potentially
better properties.
¤ Allows researchers to run computationally demanding first principles
calculations on HPC resources without dealing with electronic structure
codes, job scheduling, MPI and Linux, i.e., researchers can address
scientific questions regardless of local infrastructure or resources.
¤ Improve resource usage and scope of analyses.
¤ Develop open community platform for the development of robust
workflows and approaches to computation of materials properties.

Coming soon (in the
next few months)!!

ICME Workshop Jul 2014 - The Materials Project

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ICME Workshop Jul 2014 - The Materials Project