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 128 uses
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 31 uses
Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict energy above the convex hull
1mo Predict total magnetic moment per cell
1mo Relax a crystal structure and publish results
9mo 14 uses
Get a detailed description of a crystal structure
9mo 12 uses
Predict formation energy per atom (MP dataset)
1mo 11 uses
Predict Seebeck coefficient and band gap
1mo 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
3mo 5 uses
Predict superconducting critical temperature
1mo 4 uses
Predict band gap using the TBmBJ functional
1mo 2 uses
Predict static dielectric function (εx)
1mo 1 use
Predict average electron effective mass
1mo 1 use
Simulate an X-ray diffraction pattern
18d 1 use
Predict electronic dielectric function (ε∞x)
1mo Predict maximum dielectric constant from DFPT
1mo Predict maximum piezoelectric strain coefficient dij
1mo Predict Voigt bulk modulus
1mo Predict Voigt shear modulus
1mo Predict exfoliation energy for layered materials
1mo Predict n-type Seebeck coefficient
1mo Predict p-type Seebeck coefficient
1mo Predict n-type thermoelectric power factor
1mo Predict maximum electric field gradient
1mo Predict electronic DOS at Fermi level
1mo Predict Debye temperature for superconductor analysis
1mo Predict Eliashberg spectral function α²F(ω)
1mo Predict phonon density of states
1mo Predict optimal k-point length for DFT convergence
1mo Predict oxygen adsorption energy (TinNet)
1mo Predict nitrogen adsorption energy (TinNet)
1mo Predict OH adsorption energy (TinNet)
1mo Predict oxygen adsorption energy (AGRA)
1mo Predict OH adsorption energy (AGRA)
1mo Predict CHO adsorption energy (AGRA)
1mo Predict CO adsorption energy (AGRA)
1mo Predict COOH adsorption energy (AGRA)
1mo Predict adsorption energy (OCP 2020 full)
1mo Predict adsorption energy (OCP 2020, 100k subset)
1mo Predict adsorption energy (OCP 2020, 10k subset)
1mo Predict internal energy at 0 K (molecules)
1mo Predict internal energy at 298.15 K (molecules)
1mo Predict isotropic polarizability (molecules)
1mo Predict HOMO-LUMO gap (molecules)
1mo Predict free energy at 298.15 K (molecules)
1mo Predict HOMO orbital energy (molecules)
1mo Predict LUMO orbital energy (molecules)
1mo Predict zero-point vibrational energy (molecules)
1mo Predict CO₂ adsorption at 5 pressures (MOFs)
1mo Predict maximum CO₂ adsorption capacity (MOFs)
1mo Predict gravimetric surface area (MOFs)
1mo Predict volumetric surface area (MOFs)
1mo Predict pore limiting diameter (MOFs)
1mo Predict largest cavity diameter (MOFs)
1mo Predict void fraction (MOFs)
1mo Estimate minimum lattice thermal conductivity
1mo Predict PBE band gap (MP dataset)
1mo Predict spin-orbit spillage (topological indicator)
1mo Predict spectroscopic limited maximum efficiency
1mo Predict average hole effective mass
1mo Predict conduction band minimum
1mo Predict valence band maximum
1mo Predict formation energy per atom (optB88vdW)
1mo Predict total energy per atom (optB88vdW)
1mo Predict band gap using the optB88vdW functional
1mo Generate point-defect candidates
18d