538 citations · 921 across the 15 of their papers we have counts for
4 papers · 1 filter
Dataset of Random Relaxations for Crystal Structure Search of Li-Si System
Gowoon Cheon, Lusann Yang, Kevin McCloskey +2
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials fro…
Discovery of stable surfaces with extreme work functions by high-throughput density functional theory and machine learning
Peter Schindler, Evan R. Antoniuk, Gowoon Cheon +2
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermion…
A data-centric framework for crystal structure identification in atomistic simulations using machine learning
Heejung Chung, Rodrigo Freitas, Gowoon Cheon +1
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale…
The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid +25
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional the…