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cond-mat.mtrl-sci2024★ 2 cited
SuperSalt: Equivariant Neural Network Force Fields for Multicomponent Molten Salts System
Chen Shen, Siamak Attarian, Yixuan Zhang +4
Molten salts are crucial for clean energy applications, yet exploring their thermophysical properties across diverse chemical space remains challenging. We present the development…
cond-mat.mtrl-sci2024★ 15 cited
Best Practices for Fitting Machine Learning Interatomic Potentials for Molten Salts: A Case Study Using NaCl-MgCl2
Siamak Attarian, Chen Shen, Dane Morgan +1
In this work, we developed a compositionally transferable machine learning interatomic potential using atomic cluster expansion potential and PBE-D3 method for (NaCl)1-x(MgCl2)x mo…