Calculate energy above the convex hull
10mo Predict the Curie temperature of a material
1y Calculate the estimated raw material cost per kg
9mo 1.6k uses
Relax a crystal structure
10mo Calculate magnetic saturation and related properties
10mo Calculate phonon dispersion and band structure
10mo 564 uses
Create a supercell from a material
1y Get basic structural information from a CIF file
10mo 119 uses
Estimate ZT and key thermoelectric properties
1mo 76 uses
Structure relaxation via NequIP-OAM-XL
1mo Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict energy above the convex hull
29d Predict total magnetic moment per cell
29d Relax a crystal structure and publish results
8mo 14 uses
Get a detailed description of a crystal structure
8mo 12 uses
Predict formation energy per atom (MP dataset)
29d 11 uses
Predict Seebeck coefficient and band gap
1mo 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
29d 4 uses
Predict band gap using the TBmBJ functional
29d 2 uses
Predict static dielectric function (εx)
29d 1 use
Predict average electron effective mass
29d 1 use
Simulate an X-ray diffraction pattern
10d Predict electronic dielectric function (ε∞x)
29d Predict maximum dielectric constant from DFPT
29d Predict maximum piezoelectric strain coefficient dij
29d Predict Voigt bulk modulus
29d Predict Voigt shear modulus
29d Predict exfoliation energy for layered materials
29d Predict n-type Seebeck coefficient
29d Predict p-type Seebeck coefficient
29d Predict n-type thermoelectric power factor
29d Predict maximum electric field gradient
29d Predict electronic DOS at Fermi level
29d Predict Debye temperature for superconductor analysis
29d Predict Eliashberg spectral function α²F(ω)
29d Predict phonon density of states
29d Predict optimal k-point length for DFT convergence
29d Predict oxygen adsorption energy (TinNet)
29d Predict nitrogen adsorption energy (TinNet)
29d Predict OH adsorption energy (TinNet)
29d Predict oxygen adsorption energy (AGRA)
29d Predict OH adsorption energy (AGRA)
29d Predict CHO adsorption energy (AGRA)
29d Predict CO adsorption energy (AGRA)
29d Predict COOH adsorption energy (AGRA)
29d Predict adsorption energy (OCP 2020 full)
29d Predict adsorption energy (OCP 2020, 100k subset)
29d Predict adsorption energy (OCP 2020, 10k subset)
29d Predict internal energy at 0 K (molecules)
29d Predict internal energy at 298.15 K (molecules)
29d Predict isotropic polarizability (molecules)
29d Predict HOMO-LUMO gap (molecules)
29d Predict free energy at 298.15 K (molecules)
29d Predict HOMO orbital energy (molecules)
29d Predict LUMO orbital energy (molecules)
29d Predict zero-point vibrational energy (molecules)
29d Predict CO₂ adsorption at 5 pressures (MOFs)
29d Predict maximum CO₂ adsorption capacity (MOFs)
29d Predict gravimetric surface area (MOFs)
29d Predict volumetric surface area (MOFs)
29d Predict pore limiting diameter (MOFs)
29d Predict largest cavity diameter (MOFs)
29d Predict void fraction (MOFs)
29d Estimate minimum lattice thermal conductivity
1mo Predict PBE band gap (MP dataset)
29d Predict spin-orbit spillage (topological indicator)
29d Predict spectroscopic limited maximum efficiency
29d Predict average hole effective mass
29d Predict conduction band minimum
29d Predict valence band maximum
29d Predict formation energy per atom (optB88vdW)
29d Predict total energy per atom (optB88vdW)
29d Predict band gap using the optB88vdW functional
29d Generate point-defect candidates
10d