4 papers
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox +20
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabi…
Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
Hao Tang, Hoje Chun, Rafael Gomez-Bombarelli +2
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-…
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing +2
Processes slow compared to atomic vibrations pose significant challenges in atomistic simulations, particularly for phenomena such as diffusive relaxations and phase transitions, w…
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…