Search Results for author: Jeffrey C. Grossman

Found 6 papers, 3 papers with code

Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo

1 code implementation5 Nov 2019 Kayahan Saritas, Eric R. Fadel, Boris Kozinsky, Jeffrey C. Grossman

Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature.

Materials Science

Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials

1 code implementation18 Feb 2019 Tian Xie, Arthur France-Lanord, Yanming Wang, Yang Shao-Horn, Jeffrey C. Grossman

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges.

Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks

no code implementations9 Jul 2018 Tian Xie, Jeffrey C. Grossman

We demonstrate the potential for such a visualization approach by showing that patterns emerge automatically that reflect similarities at different scales in three representative classes of materials: perovskites, elemental boron, and general inorganic crystals, covering material spaces of different compositions, structures, and both.

Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Dendrite Suppression with Li Metal Anode

no code implementations12 Apr 2018 Zeeshan Ahmad, Tian Xie, Chinmay Maheshwari, Jeffrey C. Grossman, Venkatasubramanian Viswanathan

We predict over 20 mechanically anisotropic interfaces between Li metal and 6 solid electrolytes which can be used to suppress dendrite growth.

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

3 code implementations Phys. Rev. Lett. 2017 Tian Xie, Jeffrey C. Grossman

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights.

Band Gap Formation Energy Materials Science

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