Holt Samuel J R, Lang Martin, Loudon James C, Hicken Thomas J, Suess Dieter, Cortés-Ortuño David, Pathak Swapneel A, Beg Marijan, Zulfiqar Kauser, Fangohr Hans
Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany.
Center for Free-Electron Laser Science, Hamburg, Germany.
NPJ Comput Mater. 2025;11(1):201. doi: 10.1038/s41524-025-01686-3. Epub 2025 Jul 1.
We have designed and implemented the Python package mag2exp, which enables researchers to perform a range of virtual experiments given a spatially resolved vector field for the magnetization, a typical result from computational methods to simulate magnetism such as micromagnetics. This software allows experimental measurements such as magnetometry, microscopy, and reciprocal space based techniques to be simulated in order to obtain observables that are comparable to those of the corresponding experimental measurement. Such virtual experiments tend to be more economic to carry out than actual experiments. There are many uses for virtual experiments, including (i) choosing the best experimental techniques and assessing their feasibility prior to experimentation, (ii) fine tuning experimental setup, (iii) guiding the experiment by conducting concurrent simulations of the measurement, and (iv) interpreting the experimental data at a later point though both qualitative and quantitative methods.
我们设计并实现了Python包mag2exp,它能让研究人员在给定空间分辨的磁化矢量场的情况下进行一系列虚拟实验,这种矢量场是诸如微磁学等模拟磁性的计算方法的典型结果。该软件可以模拟诸如磁力测量、显微镜检查和基于倒易空间的技术等实验测量,以便获得与相应实验测量结果可比的可观测量。此类虚拟实验往往比实际实验实施起来更经济。虚拟实验有许多用途,包括:(i)在实验前选择最佳实验技术并评估其可行性;(ii)微调实验设置;(iii)通过对测量进行同步模拟来指导实验;以及(iv)之后通过定性和定量方法解释实验数据。