Cubic materials from Wikipedia
<p dir="ltr">Cubic materials from Wikipedia with all lattice parameters 5 to check if MLFFs can predict reasonable lattice constants</p><p><br></p><p dir="ltr">import pandas as pd</p><p dir="ltr">data = pd.read_html("...
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2024
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| Summary: | <p dir="ltr">Cubic materials from Wikipedia with all lattice parameters 5 to check if MLFFs can predict reasonable lattice constants</p><p><br></p><p dir="ltr">import pandas as pd</p><p dir="ltr">data = pd.read_html("http://en.wikipedia.org/wiki/Lattice_constant")[0]</p><p dir="ltr">data = data[</p><p dir="ltr"> ~data["Crystal structure"].isin(</p><p> [</p><p dir="ltr"> "Hexagonal",</p><p dir="ltr"> "Wurtzite",</p><p dir="ltr"> "Wurtzite (HCP)",</p><p dir="ltr"> "Orthorhombic",</p><p dir="ltr"> "Tetragonal perovskite",</p><p dir="ltr"> "Orthorhombic perovskite",</p><p> ]</p><p> )</p><p>]</p><p dir="ltr">data.rename(columns={"Lattice constant (Å)": "a (Å)"}, inplace=True)</p><p dir="ltr"><br></p><p dir="ltr">data["a (Å)"] = data["a (Å)"].map(float)</p><p dir="ltr"><br></p> |
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