Calculate magnetic saturation and related properties
file.cif→JSON
4.4k uses
Calculate magnetic anisotropy energy (MAE)
file.cif→JSON
3.3k uses
Calculate the estimated raw material cost per kg
file.cif→JSON
1.6k uses
Calculate phonon dispersion and band structure
file.cif→file.png
592 uses
Create a supercell from a material
file.cif→file.cif
138 uses
Get basic structural information from a CIF file
file.cif→JSON
122 uses
Predict a crystal property with ALIGNN
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91 uses
Estimate ZT and key thermoelectric properties
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88 uses
Structure relaxation via NequIP-OAM-XL
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32 uses
Relax a crystal structure and publish results
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30 uses
Relax a crystal structure with animation
file.cif→file.mp4
27 uses
Create an interstitially doped structure
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22 uses
Calculate magnetic anisotropy energy
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14 uses
Predict Seebeck coefficient and band gap
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14 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
6 uses
Synthesis report from CIF file
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5 uses
Check phonon stability
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3 uses
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
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Estimate minimum lattice thermal conductivity
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Na3(Mn0.75V1.25)(PO4)2F3 — exact Park et al. composition. 2x1x1 supercell (72 atoms), 3 Mn + 5 V on metal site. Built via supercell route output + manual substitutional doping. Source: Park et al. npj Comput Mater 2026.