Relax a crystal structure
Calculate energy above the convex hull
Predict Curie temperature from a CIF
6.0k uses
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
1.6k uses
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
Structure relaxation via NequIP-OAM-XL
32 uses
Relax a crystal structure and publish results
Relax a crystal structure with animation
Predict Seebeck coefficient and band gap
Create an interstitially doped structure
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
Calculate magnetic anisotropy energy
14 uses
Magnetic anisotropy energy
Simulate an X-ray diffraction pattern
Analyze a CIF and create a structure report
Synthesis report from CIF file
5 uses
Generate OLED features from a CIF
Projected density of states
Exchange couplings (TB2J)
Estimate minimum lattice thermal conductivity
Generate point-defect candidates