虽然机器学习方法已经成功地用于表示原子间的势能,但是它们的速度通常落后于传统形式主义。这通常是由于用于描述局部原子环境的结构指纹的复杂性以及用于计算这些指纹的大截止半径和邻居列表所致。即使是最新的机器学习方法,其速度也比传统形式主义至少慢10倍。本文介绍了LAMMPS分子动力学软件包中一种快速人工神经网络(RANN)风格潜力的实现方法,该方法利用角度筛选来降低计算复杂度而不降低准确性。对于最小的神经网络体系结构,这种形式主义在速度和准确性方面可与改进的嵌入式原子方法(MEAM)媲美,而网络的速度大约是MEAM的三分之一,能够以化学准确性重现训练数据库。通过验证能量守恒以及计算的力和压力与观察到的能量导数之间的一致性,以及通过评估动态仿真中电势的稳定性,可以评估LAMMPS实施方案的数值精度。使用镁的力场测试了势能样式,并将各种体系结构的计算效率与传统势能模型以及替代的ANN形式主义进行了比较。发现预测精度可与慢速方法相媲美。此外,
While machine learning approaches have been successfully used to represent interatomic potentials, their speed has typically lagged behind conventional formalisms. This is often due to the complexity of the structural fingerprints used to describe the local atomic environment and the large cutoff radii and neighbor lists used in the calculation of these fingerprints. Even recent machine learned methods are at least 10 times slower than traditional formalisms. An implementation of a rapid artificial neural network (RANN) style potential in the LAMMPS molecular dynamics package is presented here which utilizes angular screening to reduce computational complexity without reducing accuracy. For the smallest neural network architectures, this formalism rivals the modified embedded atom method (MEAM) for speed and accuracy, while the networks approximately one third as fast as MEAM were capable of reproducing the training database with chemical accuracy. The numerical accuracy of the LAMMPS implementation is assessed by verifying conservation of energy and agreement between calculated forces and pressures and the observed derivatives of the energy as well as by assessing the stability of the potential in dynamic simulation. The potential style is tested using a force field for magnesium and the computational efficiency for a variety of architectures is compared to a traditional potential models as well as alternative ANN formalisms. The predictive accuracy is found to rival that of slower methods. Additionally, the transferability of the formalism is demonstrated by correctly predicting the Mg phase diagram include the pressure dependence on melting temperature and the presence of a high pressure BCC phase.