Relax a crystal structure
Calculate energy above the convex hull
Predict Curie temperature from a CIF
Estimate magnetic moments and Ms from a CIF
Calculate magnetic anisotropy energy (MAE)
Predict a crystal property with ALIGNN
Estimate raw material cost per kg
Calculate phonon dispersion and band structure
Expand a crystal structure into a supercell
Extract crystal structure metadata
Estimate ZT and key thermoelectric properties
88 uses
Relax a crystal structure and publish results
Structure relaxation via NequIP-OAM-XL
32 uses
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
Relax a crystal structure with animation
28 uses
Exchange couplings (TB2J)
Predict Seebeck coefficient and band gap
24 uses
Create an interstitially doped structure
22 uses
Calculate magnetic anisotropy energy
14 uses
Magnetic anisotropy energy
7 uses
Simulate an X-ray diffraction pattern
7 uses
Analyze a CIF and create a structure report
6 uses
Synthesis report from CIF file
5 uses
Check whether a CIF is a valid crystal structure
Generate OLED features from a CIF
Projected density of states
Estimate minimum lattice thermal conductivity
Generate point-defect candidates