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

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

~20 years

Traditional materials development

Materials are a key bottleneck in many technologies

Materials Data from: Eagar, T.; King, M. Technology Review (00401692) 1995, 98, 42.

First proposed in 1970s. Commercialized by Sony in 1991.

<<20 years

Data-driven materials design

Materials are a key bottleneck in many technologies

Materials Data from: Eagar, T.; King, M. Technology Review (00401692) 1995, 98, 42.

Eψ(r) = − h2

2m∇2ψ(r)+V (r)ψ(r)

Material Properties

First principles materials design

Basic laws of Physics

Generally applicable to any chemistry

Density functional theory (DFT) approximation

+ = ΔH = [ E (X) + E (Y) ] – E(XY)

Many properties of a material can now be computed before a material is ever made

00.51

1.52

2.53

3.54

4.5

Volta

ge  (V

)

computed experimental  literature

Phase Stability

Ionic Diffusion Voltage

morphology

Band gaps Reaction energies Gas release

Stability in water

Computational Capability Leveraged for Many

Applications!

HT materials design is now a reality

Quantum Espresso

Gaussian

VASP NwChem

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

Setyawan et al. ACS combinatorial science, 2011, 13(4), 382–90.

Inorganic Scintillators

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+x Co3+

1−xO2 + x Li+ + x e−

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)

Good cyclability and power

Material must be synthesizable

Charged cathode does not evolve O2 easily

Li2O

Fe2O3

P2O5

LiFeO2

Li3PO4

Li5FeO4

LiPO3

Fe2P4O12

Fe(PO3)3

Fe2P2O7

FeP4O11Li4P2O7

Fe3(PO4)2LiFePO4

Capacity = No. of Li transferred Weight or vol.

0 0.2 0.4 0.6 0.8 10

50

100

150

200

250

Diffusion coordinate

Ener

gy (m

eV)

LCONCO

NaCoO2

LiCoO2 If we can calculate relevant

properties for one material, why not do it for all known materials?

Voltage = − E(LiCoO2)−E(Li1−xCoO2)− xE(Li)xFe

High-throughput materials design framework

Known compounds

New compounds

permutation strategy Database

Initial screening (non-computational)

Computational Screening

Candidate materials

Propertycomputation

Data miningDiscussion

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.

Range of today’s known materials

High-throughput screening of voltage and capacity

High voltage destroys electrolyte and is associated 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

G. Hautier, A. Jain, S. P. Ong, B. Kang, C. Moore, R. Doe, G. Ceder. Chem. Mater., 2011, 23(15), 3495-3508.

Only 3 single redox couples have the right average voltage and capacity to be commercially competitive!

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%

G. Hautier, A. Jain, H. Chen, C. Moore, S. P. Ong, & G. Ceder. Journal of Materials Chemistry, 2012, 21, 17147–17153.

Sidorenkite Na3Mn(PO4)(CO3)

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.

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

“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

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.

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”

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

Demo

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.

pymatgen is now global.

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

phonons

XAFS spectra

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

App

s

Materials Project DB

How do I access MP

data?

Option 3: Web Apps built on RESTful API

Pros •  Intuitive and user-friendly •  Secure

Web

App

s

RE

STf

ul A

PI

•  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

Who implements REST APIs?

https://www.materialsproject.org/rest/v1/materials/Fe2O3/vasp/energy

Preamble

Identifier, typically a formula (Fe2O3), id (1234) or chemical system (Li-Fe-O)

Data type (vasp, exp, etc.)

Property

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

http://www.bit.ly/sg_stats

P21/c is the most common space group, comprising ~9.8% of all compounds

“I am using some data from materials project in my research... Congratulations for the project”

“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”

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 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

“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

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

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)!!

Thank you.