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)
Exchange couplings (TB2J)
Relax a crystal structure with animation
28 uses
Predict Seebeck coefficient and band gap
24 uses
Magnetic anisotropy energy
Crystal-Likeness Score (synthesizability) from CIF
Create an interstitially doped structure
22 uses
Calculate magnetic anisotropy energy
Describe a crystal structure
file.cif, .poscar, .vasp→JSON 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