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Cubic materials from Wikipedia

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Figshare2024-11-24 更新2026-04-08 收录
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Cubic materials from Wikipedia with all lattice parameters 5 to check if MLFFs can predict reasonable lattice constants<br>import pandas as pddata = pd.read_html("http://en.wikipedia.org/wiki/Lattice_constant")[0]data = data[ ~data["Crystal structure"].isin( [ "Hexagonal", "Wurtzite", "Wurtzite (HCP)", "Orthorhombic", "Tetragonal perovskite", "Orthorhombic perovskite", ] )]data.rename(columns={"Lattice constant (Å)": "a (Å)"}, inplace=True)<br>data["a (Å)"] = data["a (Å)"].map(float)<br>

提供机构:
Choudhary, Kamal
创建时间:
2024-11-24
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