Supplementary Data and Code for 'Comprehensive Evaluation of MACE on Aluminium Alloys'

This contains a raw dump of the code and data used in the publication of Comprehensive Evaluation of MACE on Aluminium Alloys. As such it is not yet ready for production use. If you wish to reproduce the results it is highly recommended you contact the author who will be very happy to help get you set up. In the main code_data directory there are two subdirectories: data/ Which contains the OQMD-dump data used to supply information on basic bulk structures. See the OQMD.LICENSE file for information on the OQMD evalpot/ Which contains a snapshot of an internal git repository used to produce the results. The installation is not yet ready for a general public and some work may be needed to get it work for your machine. See evalpot/requirements_snapshot.txt for the modules installed via pip at time of code use. (Not all will be needed). You may install the code by running; $pip install . The main results are run by two jupyter notebooks: compute_AllTests.ipynb which runs all the benchmarks and plot_AllTests.ipynb which plots all the results. You will need to adjust some of the file paths in the first few cells to adapt to your machine.本仓库包含《铝合金MACE综合评估》（Comprehensive Evaluation of MACE on Aluminium Alloys）论文发表时所用的代码与数据原始转储快照，尚不适合生产环境部署。若您希望复现该研究的实验结果，强烈建议联系作者，作者将竭诚协助您完成环境搭建与配置。 主目录code_data下包含两个子目录： 1. data/ 该目录存储用于提供基础块体结构信息的OQMD转储数据。关于OQMD的使用许可，请参阅OQMD.LICENSE文件。 2. evalpot/ 该目录为用于生成该研究结果的内部Git代码仓库快照。该安装包尚未面向公众开放，您可能需要针对自身设备进行额外适配方可正常运行。可参阅evalpot/requirements_snapshot.txt文件，该文件记录了代码运行时通过pip安装的依赖模块（并非所有模块均为必需）。 您可通过执行以下命令完成代码安装：$ pip install . 核心结果的生成需通过两个Jupyter笔记本完成： compute_AllTests.ipynb：用于运行全部基准测试 plot_AllTests.ipynb：用于可视化全部结果 您需对前若干代码单元格中的部分文件路径进行调整，以适配您的本地设备。