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
590 uses
Create a supercell from a material
file.cif→file.cif
136 uses
Get basic structural information from a CIF file
file.cif→JSON
122 uses
Estimate ZT and key thermoelectric properties
file.cif→JSON
79 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
31 uses
Relax a crystal structure and publish results
file.cif→post
30 uses
Relax a crystal structure with animation
file.cif→file.mp4
27 uses
Create an interstitially doped structure
file.cif→file.cif
21 uses
Calculate magnetic anisotropy energy
file.cif→JSON
14 uses
Predict a crystal property with ALIGNN
file.cif→JSON
14 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
13 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
6 uses
Synthesis report from CIF file
file.cif→file.html
5 uses
Check phonon stability
file.cif→file.png
3 uses
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
file.cif→file.zip
Estimate minimum lattice thermal conductivity
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Fe bcc 2x2x2 supercell (16 atoms, P1 explicit, a=5.74 Å). Control for ALIGNN atom-count vs sublattice-density discrimination test. Generated from conventional bcc cell (a=2.87 Å, Im-3m, Fe at (0,0,0) and (1/2,1/2,1/2)).