arXiv subjects

Jia-Xin Zhu

Publications and source records attributed to Jia-Xin Zhu.

5 recordsLinked to original sources

arXiv2026

Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems

Molecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic structure, finite-temperature fluctuations, and electric-field response. Such complexity is difficult to address with traditional ab initio calculations, which are limited by the time and length scales they can reach. AI-accelerated ab initio (AI2) methods use machine learning potentials trained on first-principles data to replace expensive electronic-structure calculations, extending ab initio accuracy to these regimes, but their routine application requires reliable workflows that connect first-principles calculations, model training, molecular dynamics, enhanced sampling, trajectory analysis, and HPC orchestration. Here we present ai2-kit, a software toolkit for developing accessible, reproducible, and extensible AI2 workflows. ai2-kit provides high-semantic-density command-line interfaces and Python APIs for structure and dataset conversion, batch task generation, active-learning screening, job orchestration, and workflow recovery. We demonstrate ai2-kit in four representative applications: active-learning-based machine learning potential construction, free-energy perturbation for redox and acid-base processes, electrochemical machine learning potentials for electrified interfaces, and spectroscopies from machine learning molecular dynamics. ai2-kit also provides AI-agent skills that help users adapt these use cases into customized workflows for their own chemical systems and computational software stacks. Together, ai2-kit helps turn AI2 methods from bespoke computational protocols into reusable and extensible workflows for complex chemical systems, from model construction to property prediction.

physics.chem-ph↗

arXiv2026

Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces

Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning interatomic potentials (MLIPs) offers a promising alternative to computationally expensive density functional theory-based molecular dynamics (DFT-MD) simulations in this regard. However, in standard periodic DFT calculations of metal surfaces, the surface charge is implicitly set by the number of counterions in the simulation cell, making it a global property that is difficult to represent with strictly local MLIPs. Here, we benchmark common MLIP architectures (DP, ACE, MACE) for charged Au/water interfaces containing solvated sodium ions. We find that MLIPs trained on datasets spanning multiple surface charge states yield inconsistent predictions of interfacial water orientation and ion distributions, although message-passing models with a larger receptive field exhibit greater robustness to training on mixed-charge datasets. In contrast, models trained on a single charge state produce consistent equilibrium interfacial properties. Finally, we assess the performance of the eSEN model trained on the recently released Open Catalyst 2025 dataset, which includes solid/liquid interfaces that span a wide range of surface charge densities. Overall, our results characterize the limitations of short-range MLIPs for simulations of electrochemical interfaces and provide practical guidance for constructing training datasets for simulations of charged metal/electrolyte interfaces.

physics.chem-ph↗

arXiv2025

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research.

physics.chem-ph↗

arXiv2024

Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response

Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable insights into model systems, the high computational cost limits their use in tackling complex systems of relevance to practical applications. Machine learning potentials offer a solution, but their application in electrochemistry remains challenging due to the difficulty in treating the dielectric response of electronic conductors and insulators simultaneously. In this work, we propose a hybrid framework of machine learning potentials that is capable of simulating metal/electrolyte interfaces by unifying the interfacial dielectric response accounting for local electronic polarisation in electrolytes and non-local charge transfer in metal electrodes. We validate our method by reproducing the bell-shaped differential Helmholtz capacitance at the Pt(111)/electrolyte interface. Furthermore, we apply the machine learning potential to calculate the dielectric profile at the interface, providing new insights into electronic polarisation effects. Our work lays the foundation for atomistic modelling of complex, realistic electrochemical interfaces using machine learning potential at \textit{ab initio} accuracy.

physics.chem-ph↗

arXiv2023

DeePMD-kit v2: A software package for Deep Potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) 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, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments.

physics.chem-ph↗