icme workshop jul 2014 - the materials project
DESCRIPTION
Presentation on the Materials Project at the ICME Workshop held at the University of Illinois, Urbana Champaign on Jul 22 2014TRANSCRIPT
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.