论文标题

Pyxtal FF:自动化力场生成的Python库

PyXtal FF: a Python Library for Automated Force Field Generation

论文作者

Yanxon, Howard, Zagaceta, David, Tang, Binh, Matteson, David, Zhu, Qiang

论文摘要

我们提出了基于Python编程语言的Pyxtal FF,用于开发机器学习潜力(MLP)。 Pyxtal FF的目的是通过在一个平台中提供几种结构描述符和机器学习回归的选择来促进原子模拟的应用。 Based on the given choice of structural descriptors (including the atom-centered symmetry functions, embedded atom density, SO4 bispectrum, and smooth SO3 power spectrum), PyXtal FF can train the MLPs with either the generalized linear regression or neural networks model, by simultaneously minimizing the errors of energy/forces/stress tensors in comparison with the data from the ab-initio simulation.来自PYXTAL FF的训练有素的MLP模型与原子模拟环境(ASE)软件包连接,该软件包允许不同类型的轻质模拟,例如几何学优化,分子动力学模拟和物理性质预测。最后,我们将通过将其应用于多种物质系统(包括散装SIO2,高熵合金NBMOTAW和Elemental PT)来说明Pyxtal FF的性能。 Pyxtal FF的完整文档可在https://pyxtal-ff.readthedocs.io上找到。

We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural descriptors and machine learning regressions in one platform. Based on the given choice of structural descriptors (including the atom-centered symmetry functions, embedded atom density, SO4 bispectrum, and smooth SO3 power spectrum), PyXtal FF can train the MLPs with either the generalized linear regression or neural networks model, by simultaneously minimizing the errors of energy/forces/stress tensors in comparison with the data from the ab-initio simulation. The trained MLP model from PyXtal FF is interfaced with the Atomic Simulation Environment (ASE) package, which allows different types of light-weight simulations such as geometry optimization, molecular dynamics simulation, and physical properties prediction. Finally, we will illustrate the performance of PyXtal FF by applying it to investigate several material systems, including the bulk SiO2, high entropy alloy NbMoTaW, and elemental Pt for general purposes. Full documentation of PyXtal FF is available at https://pyxtal-ff.readthedocs.io.

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