JSON文件转XYZ文件的处理问题

[EG159]

我在按照项目的自述文件步骤进行实验复现时，在JSON文件转XYZ文件时出现了问题，显示Data字典缺

少output键值，请问这是怎么解决的？

[DaniilBoiko]

Hi there, could you clarify which JSON file are you using?

[EG159]

Hi there, could you clarify which JSON file are you using?

Dear Sir,I downloaded the data (all in .pt format) from the dataset link provided in your article. I thought this dataset needed to be first converted into the JSON file specified in Step 1 of the result reproduction process for this GitHub project before I could proceed with subsequent experiments. However, the project code does not include instructions or scripts on how to convert these .pt format datasets into JSON format for input into the model.The screenshot I uploaded earlier shows the error/problem I encountered when trying to reproduce the results based on my aforementioned understanding. Therefore, I would like to take the liberty of asking two questions:1.Where can I obtain the original dataset for NBO analysis?2.For which specific step in the process are the .pt format datasets (from the link mentioned in your paper) intended to be used?Thank you for your reply!

[DaniilBoiko]

The raw data was added to HuggingFace. Does it solve your issue?

[EG159]

原始数据已添加到 HuggingFace。它解决了你的问题吗？

好的好的，谢谢您的回复，我正在重新梳理。