4 papers
A Bayesian Committee Machine Potential for Oxygen-containing Organic Compounds
Seungwon Kim, D. ChangMo Yang, Soohaeng Yoo Willow +1
Understanding the pivotal role of oxygen-containing organic compounds in serving as an energy source for living organisms and contributing to protein formation is crucial in the fi…
A Bayesian Committee Machine Potential for Organic Nitrogen Compounds
Hyun Gyu Park, Soohaeng Yoo Willow, D. ChangMo Yang +1
Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it…
A Sparse Bayesian Committee Machine Potential for Hydrocarbons
Soohaeng Yoo Willow, Gyung Su Kim, Miran Ha +2
Accurate and scalable universal interatomic potentials are key for understanding material properties at the atomic level, a task often hindered by the steep computational scaling.…
The freezing tendency towards 4-coordinated amorphous network causes increase in heat capacity of supercooled Stillinger-Weber silicon
Pankaj A. Apte, Nandlal Pingua, Arvind Kumar Gautam +4
The supercooled liquid silicon, modeled by Stillinger-Weber potential, shows anomalous increase in heat capacity , with a maximum value close to 1060 K at zero pressure.…