41 citations · 93 across the 14 of their papers we have counts for
3 papers · 1 filter
Generalization of Graph-Based Active Learning Relaxation Strategies Across Materials
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran +6
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput e…
Twisto-electrochemical activity volcanoes in Trilayer Graphene
Mohammad Babar, Ziyan Zhu, Rachel Kurchin +2
In this work, we develop a twist-dependent electrochemical activity map, combining a tight-binding electronic structure model with modified Marcus-Hush-Chidsey kinetics in trilayer…
Chemellia: An Ecosystem for Atomistic Scientific Machine Learning
Anant Thazhemadam, Dhairya Gandhi, Venkatasubramanian Viswanathan +1
Chemellia is an open-source framework for atomistic machine learning in the Julia programming language. The framework takes advantage of Julia's high speed as well as the ability t…