Relax a crystal structure
Calculate energy above the convex hull
Predict Curie temperature from a CIF
Estimate magnetic moments and Ms from a CIF
Predict a crystal property with ALIGNN
Estimate raw material cost per kg
Calculate phonon dispersion and band structure
Magnetic anisotropy energy
Expand a crystal structure into a supercell
Extract crystal structure metadata
125 uses
Estimate ZT and key thermoelectric properties
91 uses
Exchange couplings (TB2J)
Structure sanity card for a CIF
Relax a crystal structure and publish results
47 uses
Score a rare-earth-free magnet candidate
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
Structure relaxation via NequIP-OAM-XL
32 uses
Relax a crystal structure with animation
30 uses
Predict Seebeck coefficient and band gap
27 uses
Crystal-Likeness Score (synthesizability) from CIF
26 uses
Create an interstitially doped structure
22 uses
Magnetic ordering (FM vs AFM)
Analyze a CIF and create a structure report
7 uses
Simulate an X-ray diffraction pattern
7 uses
Synthesis report from CIF file
5 uses
Check whether a CIF is a valid crystal structure
1 use
Generate OLED features from a CIF
Projected density of states
Estimate minimum lattice thermal conductivity
Generate point-defect candidates