Shyue Ping Ong

Research interests

Publications

• A universal graph deep learning interatomic potential for the periodic table

  Nature Computational Science · 2022 · 10.1038/s43588-022-00349-3

• Recent advances and applications of deep learning methods in materials science

  npj Computational Materials · 2022 · https://doi.org/10.1038/s41524-022-00734-6

• Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

  Nature Communications · 2021 · 10.1038/s41467-021-25134-0

• Performance and Cost Assessment of Machine Learning Interatomic Potentials

  The Journal of Physical Chemistry A · 2020 · 10.1021/acs.jpca.9b08723

• A disordered rock salt anode for fast-charging lithium-ion batteries

  Nature · 2020 · 10.1038/s41586-020-2637-6

• A Critical Review of Machine Learning of Energy Materials

  Advanced Energy Materials · 2020 · 10.1002/aenm.201903242

• 2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

  Scientific Data · 2019 · 10.1038/s41597-019-0097-3

• Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

  Chemistry of Materials · 2019 · https://doi.org/10.1021/acs.chemmater.9b01294

• Surface energies of elemental crystals

  Scientific Data · 2016 · https://doi.org/10.1038/sdata.2016.80

• The thermodynamic scale of inorganic crystalline metastability

  Science Advances · 2016 · 10.1126/sciadv.1600225

• Design principles for solid-state lithium superionic conductors

  Nature Materials · 2015 · https://doi.org/10.1038/nmat4369

• FireWorks: a dynamic workflow system designed for high‐throughput applications

  Concurrency and Computation Practice and Experience · 2015 · 10.1002/cpe.3505

• Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations

  Journal of The Electrochemical Society · 2015 · 10.1149/2.0061602jes

• The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

  Computational Materials Science · 2014 · 10.1016/j.commatsci.2014.10.037

• Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

  APL Materials · 2013 · https://doi.org/10.1063/1.4812323

• Phase stability, electrochemical stability and ionic conductivity of the Li 10±1 MP 2 X 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

  Energy & Environmental Science · 2012 · 10.1039/c2ee23355j

• Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

  Physical Review B · 2012 · 10.1103/physrevb.85.155208

• Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

  Computational Materials Science · 2012 · https://doi.org/10.1016/j.commatsci.2012.10.028

• A high-throughput infrastructure for density functional theory calculations

  Computational Materials Science · 2011 · 10.1016/j.commatsci.2011.02.023

• First Principles Study of the Li 10 GeP 2 S 12 Lithium Super Ionic Conductor Material

  Chemistry of Materials · 2011 · 10.1021/cm203303y

• Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

  Energy & Environmental Science · 2011 · https://doi.org/10.1039/c1ee01782a

• Formation enthalpies by mixing GGA and GGA + U calculations

  Physical Review B · 2011 · 10.1103/physrevb.84.045115

• Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

  Chemistry of Materials · 2011 · 10.1021/cm200949v

• Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

  Chemistry of Materials · 2011 · 10.1021/cm200679y

• Li−Fe−P−O 2 Phase Diagram from First Principles Calculations

  Chemistry of Materials · 2008 · 10.1021/cm702327g

Current projects

No projects listed.