Materials Virtual Lab

Our paper on MatErials Graph Networks (MEGNet) for machine learning in crystals and molecules have been published in Chemistry of Materials. The article is available here. Key advances include the incorporation of state variables such as temperature, pressure and entropy, transfer learning from models with large data (e.g., formation energies) to models with smaller data (e.g., elastic constants) and extraction of chemical trends from learned elemental embeddings. These advances address key limitations in ML in materials science, such as data size limitations and physical interpretability.

We have also released all our codes and data in our open Github repo at https://github.com/materialsvirtuallab/megnet to enable others to reproduce and improve on our models.

Prof Ong is the Feature Editor in Mar 2019’s MRS Energy Quarterly article on “Artificial intelligence is aiding the search for energy materials”. In this article written by Prachi Patel, we interview various leaders in the field on their perspectives on how AI is being applied in energy materials design, from discovering entirely novel materials to enabling large-scale complex simulations to providing insights into how to synthesize materials. Check it out at https://doi.org/10.1557/mrs.2019.51.

Paul’s collaborative paper on “Rational Synthesis and Electrochemical Performance of LiVOPO4 Polymorphs” as part of the NorthEast Center for Chemical Energy Storage has just been published in Journal of Materials Chemistry A. Here, we have carried out a comprehensive experimental and DFT study of the α-I, β and ε polymorphs of LiVOPO4 and demonstrated how selectivity for each polymorph can be tuned through manipulating the precursor and oxidation environment. Further, we discuss how synthesis conditions may be used to improve the rate performance of β-LiVOPO4.

Our collaborative work with the Hu group @ Florida State University on functional defects in the Cl-doped Na3PS4 solid electrolyte has just been published in Advanced Functional Materials! Through tuning of Cl and Na vacancies in Cl-doped Na3PS4, we show that conductivities as high as 1.96 mS/cm can be achieved, with excellent full-cell performance in Na/Na3.0PS3.8Cl0.2/Na3V2(PO4)3 with a reversible capacity of 100 mAh/g at room temperature.

Chi has recently developed MatErials Graph Networks (MEGNet) based on DeepMind’s graph networks approach.We show that MEGNet models are a universal approach to machine learning for both crystals and molecules, outperforming prior ML models on a broad array of properties. We also demonstrate the incorporation of state (e.g., temperature, pressure) into MEGNet models, and how transfer learning can be used to accelerate and improve the accuracy of models trained on smaller data sets.

A preprint of our paper is published on arXiv and the models are available at https://github.com/materialsvirtuallab/megnet. We have also posted a useful data set of 69,000 crystals from the Materials Project on figshare for ML purposes.

Our work (Wang, Z.; Ha, J.; Kim, Y. H.; Im, W. Bin; McKittrick, J.; Ong, S. P. Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes. Joule 2018, 2 (5), 914–926 DOI: 10.1016/j.joule.2018.01.015) on discovery of phosphors using DFT calculations has been featured in ACS Chemical & Engineering News! Follow this link to read about it.

Xiangguo’s article on “Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals” has just been published in Physical Review B! In this work, we extend the spectral neighbor analysis potential, or SNAP, approach to fcc Ni-bcc Mo binary alloy systems. These new potentials are a substantial improvement over previous potentials based on the embedded atom method in terms of both energy and property (elastic constants, phonons, surface energies, etc.) predictions. In particular, we show that we can reproduce the Ni-Mo finite temperature phase diagram with high accuracy using the Ni-Mo SNAP model. Such high-accuracy, low-computational-cost SNAP models are an exciting enabler to studies of microstructural properties of alloys.

Article: Li, X.-G.; Hu, C.; Chen, C.; Deng, Z.; Luo, J.; Ong, S. P. Quantum-Accurate Spectral Neighbor Analysis Potential Models for Ni-Mo Binary Alloys and Fcc Metals. Phys. Rev. B 2018, 98 (9), 094104, doi:10.1103/PhysRevB.98.094104.