Materials Virtual Lab

Graph deep learning is transforming materials science by enabling accurate, scalable, and efficient predictions of material properties and potential energy surfaces (PES). Our article on “Materials Graph Library (MatGL) — an open-source, modular framework purpose-built for materials science and chemistry” has been published in npj Computational Materials. MatGL started as a collaboration between Intel Labs and the Materials Virtual Lab to provide a “batteries-included” environment for:

• Implementing both invariant and equivariant graph neural networks (GNNs), including M3GNet, MEGNet, CHGNet, TensorNet, and SO3Net.
• Leveraging pretrained foundation potentials (FPs) covering the full periodic table for out-of-the-box property predictions and atomistic simulations.
• Seamless integration with ASE and LAMMPS for high-fidelity molecular dynamics, geometry optimization, and property calculations.
• Training custom models with PyTorch Lightning for efficient parallelization on CPUs, GPUs, and TPUs.

We show that MatGL’s models achieving state-of-the-art accuracy on widely used datasets (QM9, Matbench, ANI-1x, MPF, MatPES) while maintaining competitive computational efficiency. The library’s design also supports fine-tuning, enabling rapid adaptation to new materials systems.

Read the full paper here and explore MatGL on GitHub.

Machine learning interatomic potentials (MLIPs) are powerful tools for atomistic simulations, but training them with high-fidelity quantum mechanical data is costly. Most MLIPs rely on low-cost PBE calculations, while more accurate SCAN functionals are computationally expensive.

In this work, Tsz Wai Ko introduces a multi-fidelity M3GNet approach that can achieve SCAN-level accuracy with 10% SCAN data, reducing computational costs significantly.

Key Findings

Silicon: Captures phase transitions & structural properties with high accuracy.
Water: Predicts liquid & ice structures better than single-fidelity models.
Efficiency: Cuts high-fidelity data requirements by up to 90% while improving accuracy.

Why It Matters

✔️ Faster, cheaper MLPs for materials simulations.
✔️ Better generalization to unseen materials.
✔️ A pathway to universal, high-fidelity interatomic potentials.

Read the full paper here.

In 2020, Prof Ping Liu’s group and our group proposed a highly promising anode material – disordered rock salt (DRS) Li3V2O5 (LVO) – which had a near-ideal voltage of 0.6V vs Li/Li+ and fast Li diffusion. In this work, we show that we can further increase the energy density of this anode by Mg doping. Due to the increase in site energy due to Mg doping, the voltage of the LVO anode is reduced by a further 10%, while still retaining low Li migration barriers. Mg-doped LVO retains over 95% of its capacity over 1000 cycles at a rate of 5 C. Full cells with a LiNi0.8Co0.1Mn0.1O2 cathode demonstrate the expected increase in cell voltage and energy density while retaining 91% of their capacity over 250 cycles at 5 C.

Check out the work here.

Xingyu’s collaborative research with the Chen group, titled “Proton-Exchange Induced Reactivity in Layered Oxides for Lithium-Ion Batteries,” has been published in Nature Communications!

This study addresses a critical challenge in the manufacturing, storage, transportation, processing, and recycling of LiNixCoyMn1-x-yO2 (NCM, 0 < x, y < 1), the dominant cathode material for state-of-the-art lithium-ion batteries. Through an integration of experimental and computational approaches, the team reveals how protons intercalate into the layered NCM structure, triggering Li⁺ leaching and the formation of protonated NCM. This protonation process significantly disrupts the structural integrity of the material, promoting cation rearrangement and the development of impurity phases. These effects are particularly severe in NCMs with higher nickel content.

The study also demonstrates a solution-based approach to mitigate Li deficiencies in NCM materials by leveraging controlled proton concentrations and the presence of Li⁺ ions. The underlying relithiation mechanism is further elucidated through detailed materials characterization and kinetics modeling. This work provides essential insights into managing structural and compositional defects in NCM cathodes, paving the way for improved performance and stability in next-generation lithium-ion batteries.

Check out this work here.

Congratulations to Zishen for his co-authored paper on “Influence of Interlayer Cation Ordering on Na Transport in P2-Type Na0.67–xLiy Ni0.33–zMn0.67+zO2 for Sodium-Ion Batteries” published in JACS together with the group of Prof Claire Xiong at Boise State University! In this work, we studied the P2-type Na2/3Ni1/3Mn2/3O2 (PNNMO) cathode for Na-ion batteries. Zishen’s contribution is showing via DFT calculations that Li doping (Na2/3Li0.05Ni1/3Mn2/3O2, LFN5) promotes ABC-type interplanar Ni/ Mn ordering without disrupting the Na+/vacancy ordering and creates low-energy Li−Mn-coordinated diffusion pathways. These result are in line with those from neutron/X-ray diffraction. Quasielastic neutron scattering reveals that the Na+ diffusivity in LFN5 is enhanced by an order of magnitude over PNNMO, increasing its capacity at a high current. These results suggest that the interlayer ordering can be tuned through the control of composition, which has an equal or greater impact on Na+ diffusion than the Na+/vacancy ordering.

Check out the work here.

Manas’ final work on “Healable and conductive sulfur iodide for solid-state Li–S batteries” is now out in Nature! This work is a collaboration between Prof Ping Liu’s group and our group. Solid-state Li–S batteries (SSLSBs) are made of low-cost and abundant materials free of supply chain concerns. In this work, we report an S9.3I molecular crystal, which shows a semiconductor-level electrical conductivity. Our group’s main contribution is showing that iodine disrupts the molecular bonding in sulfur to lower its melting point, as well as introduce new states into the band gap of sulfur. This lowered melting point enables periodical remelting of the cathode to repair interfaces.

Check out this work here as well as the UCSD press release on this discovery.

Randy’s work on “Lithium dynamics at grain boundaries of β-Li3PS4 solid electrolyte” has just been published in Energy Advances! Randy was a visiting scientist in the Materials Virtual Lab from NIMS Japan in 2021-2023.

Lithium diffusivity at the grain boundaries of solid electrolytes (SEs) can strongly impact the final performance of all-solid-state Li ion batteries (SSLBs). In this study, we systematically investigate the Li ion transport in tilt and twist GBs as well as amorphous/crystal interfaces of β-Li3PS4 by performing large-scale molecular dynamics (MD) simulations with a highly accurate moment tensor interatomic potential (MTP). We find that the Li ion conductivities at the GBs and amorphous/crystal interfaces are 1–2 orders of magnitude higher than that in the bulk crystal. The Li pathway network in twist GBs and amorphous/crystal interfaces comprises persisting large Li ring sub-networks that closely resemble those found in the bulk amorphous structure, whereas more smaller and short-lived Li ring sub-networks are detected in tilt GBs and the bulk crystal. The concentration of persisting large Li ring sub-networks in the GB and amorphous/crystal interfaces is directly proportional to the degree of Li site disordering which in turn correlates with GB conductivity. Our findings provide useful insights that can guide the optimization of conductivity not only in β-LPS but also in other sulfide-type solid electrolytes through possible GB engineering.

Check out the work here.