qm9_data.npz
收藏DataCite Commons2025-06-01 更新2024-07-28 收录
下载链接：
https://figshare.com/articles/dataset/qm9_data_npz/15022887/2
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资源简介：
QM9 Dataset in a single NPZ-file format for easy parsing.<br><br>Original QM9 data (see: https://www.nature.com/articles/sdata201422) has been parsed using a python script located here: TODO<br><br>Data can be loaded as follows:<br><br>import numpy as np<br><br>qm9 = np.load(path_to_file, allow_pickle=True)<br>coords = data['coordinates']nuclear_charges = data['charges']elements = data['elements']<br>energies = np.array(data['H_atomization']) <br>Cvs = np.array(data['Cv']) <br><br>print (data.files) for all stored properties.<br><br>
提供机构：
figshare
创建时间：
2021-07-20
