ABSTRACT
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.
ABSTRACT
Theoretical studies on the MgCl2-KCl eutectic heavily rely on ab initio calculations based on density functional theory (DFT). However, neither large-scale nor long-time calculations are feasible in the framework of the ab initio method, which makes it challenging to accurately predict some properties. To address this issue, a scheme based on ab initio calculation, deep neural networks, and machine learning is introduced. By training on high-quality data sets generated by ab initio calculations, a deep potential (DP) is constructed to describe the interaction between atoms. This work shows that the DP enables higher efficiency and similar accuracy relative to DFT. By performing molecular dynamics simulations with DP, the microstructure and thermophysical properties of the MgCl2-KCl eutectic (32:68 mol %) are investigated. The structural evolution with temperature is analyzed through partial radial distribution functions, coordination numbers, angular distribution functions, and structural factors. Meanwhile, the estimated thermophysical properties are discussed, including density, thermal expansion coefficient, shear viscosity, self-diffusion coefficient, and specific heat capacity. It reveals that the Mg2+ ions in this system have a distorted tetrahedral geometry rather than an octahedral one (with vacancies). The microstructure of the MgCl2-KCl eutectic shows the feature of medium-range order, and this feature will be enhanced at a higher temperature. All predicted thermophysical properties are in good agreement with the experimental results. The hydrodynamic radius determined from the shear viscosity and self-diffusion coefficient shows that the Mg2+ ions have a strong local structure and diffuse as if with an intact coordination shell. Overall, this work provides a thorough understanding of the microstructure and enriches the data of the thermophysical properties of the MgCl2-KCl eutectic.
