Relax a crystal structure
Calculate energy above the convex hull
Predict the Curie temperature of a material
Calculate magnetic saturation and related properties
Calculate magnetic anisotropy energy (MAE)
Calculate the estimated raw material cost per kg
1.6k uses
Calculate phonon dispersion and band structure
Create a supercell from a material
Get basic structural information from a CIF file
122 uses
Predict a crystal property with ALIGNN
Estimate ZT and key thermoelectric properties
Structure relaxation via NequIP-OAM-XL
Relax a crystal structure and publish results
Relax a crystal structure with animation
27 uses
Predict Seebeck coefficient and band gap
Create an interstitially doped structure
Calculate magnetic anisotropy energy
14 uses
Magnetic anisotropy energy
Simulate an X-ray diffraction pattern
6 uses
Synthesis report from CIF file
5 uses
Projected density of states
Generate point-defect candidates
Estimate minimum lattice thermal conductivity
Exchange couplings (TB2J)