We present a robust, automatic high-throughput workflow for the calculation of magnetic ground state of solid-state inorganic crystals, whether ferromagnetic, antiferromagnetic or ferrimagnetic, and their associated magnetic moments within the framework of collinear spin-polarized Density Functional Theory. This is done through a computationally efficient scheme whereby plausible magnetic orderings are first enumerated and prioritized based on symmetry, and then relaxed and their energies determined through conventional DFT + U calculations. This automated workflow is formalized using the atomate code for reliable, systematic use at a scale appropriate for thousands of materials and is fully customizable. The performance of the workflow is evaluated against a benchmark of 64 experimentally known mostly ionic magnetic materials of non-trivial magnetic order and by the calculation of over 500 distinct magnetic orderings. A non-ferromagnetic ground state is correctly predicted in 95% of the benchmark materials, with the experimentally determined ground state ordering found exactly in over 60% of cases. Knowledge of the ground state magnetic order at scale opens up the possibility of high-throughput screening studies based on magnetic properties, thereby accelerating discovery and understanding of new functional materials.

我们提出了一个强大的，自动的高通量工作流程，用于计算共线自旋极化密度泛函理论框架内的固态无机晶体（无论是铁磁性，反铁磁性还是亚铁磁性）的磁性基态及其相关的磁矩。这是通过一种计算有效的方案完成的，在该方案中，首先根据对称性枚举并确定了合理的磁排序，然后放宽了磁排序，并通过常规DFT + U计算确定了它们的能量。该自动化工作流程已使用原子化形式进行了形式化可以可靠地，系统地使用适用于数千种材料的比例尺的代码，并且可以完全自定义。工作流程的性能是根据64种非平凡磁阶的实验已知的大多数离子磁性材料的基准进行评估的，并通过计算500多种不同的磁阶进行了评估。在95％的基准材料中正确预测了非铁磁基态，在60％以上的情况下，实验确定的基态有序。大规模了解基态磁阶，为基于磁性能的高通量筛选研究提供了可能性，从而加快了对新功能材料的发现和理解。