224 citations · 457 across the 5 of their papers we have counts for
4 papers · 1 filter
A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations
Tian Xie, Ha-Kyung Kwon, Daniel Schweigert +9
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials scienc…
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
Tian Xie, Arthur France-Lanord, Yanming Wang +8
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant c…
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials
Tian Xie, Arthur France-Lanord, Yanming Wang +2
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 envir…
Structure, Energy, and Thermal Transport Properties of Si-SiO Nanostructures using an Ab initio based Parameterization of a Charge-Optimized Many-Body Forcefield
Arthur France-Lanord, Patrick Soukiassian, Christian Glattli +1
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have paramet…