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 Estimate ZT and key thermoelectric properties
29d 76 uses
Structure relaxation via NequIP-OAM-XL
29d Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict total magnetic moment per cell
25d Predict energy above the convex hull
25d Relax a crystal structure and publish results
8mo Get a detailed description of a crystal structure
8mo 12 uses
Predict formation energy per atom (MP dataset)
25d Predict Seebeck coefficient and band gap
29d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
25d 4 uses
Predict band gap using the TBmBJ functional
25d 2 uses
Predict static dielectric function (εx)
25d 1 use
Predict average electron effective mass
25d 1 use
Simulate an X-ray diffraction pattern
6d Predict electronic dielectric function (ε∞x)
25d Predict maximum dielectric constant from DFPT
25d Predict maximum piezoelectric strain coefficient dij
25d Predict Voigt bulk modulus
25d Predict Voigt shear modulus
25d Predict exfoliation energy for layered materials
25d Predict n-type Seebeck coefficient
25d Predict p-type Seebeck coefficient
25d Predict n-type thermoelectric power factor
25d Predict maximum electric field gradient
25d Predict electronic DOS at Fermi level
25d Predict Debye temperature for superconductor analysis
25d Predict Eliashberg spectral function α²F(ω)
25d Predict phonon density of states
25d Predict optimal k-point length for DFT convergence
25d Predict oxygen adsorption energy (TinNet)
25d Predict nitrogen adsorption energy (TinNet)
25d Predict OH adsorption energy (TinNet)
25d Predict oxygen adsorption energy (AGRA)
25d Predict OH adsorption energy (AGRA)
25d Predict CHO adsorption energy (AGRA)
25d Predict CO adsorption energy (AGRA)
25d Predict COOH adsorption energy (AGRA)
25d Predict adsorption energy (OCP 2020 full)
25d Predict adsorption energy (OCP 2020, 100k subset)
25d Predict adsorption energy (OCP 2020, 10k subset)
25d Predict internal energy at 0 K (molecules)
25d Predict internal energy at 298.15 K (molecules)
25d Predict isotropic polarizability (molecules)
25d Predict HOMO-LUMO gap (molecules)
25d Predict free energy at 298.15 K (molecules)
25d Predict HOMO orbital energy (molecules)
25d Predict LUMO orbital energy (molecules)
25d Predict zero-point vibrational energy (molecules)
25d Predict CO₂ adsorption at 5 pressures (MOFs)
25d Predict maximum CO₂ adsorption capacity (MOFs)
25d Predict gravimetric surface area (MOFs)
25d Predict volumetric surface area (MOFs)
25d Predict pore limiting diameter (MOFs)
25d Predict largest cavity diameter (MOFs)
25d Predict void fraction (MOFs)
25d Estimate minimum lattice thermal conductivity
29d Predict PBE band gap (MP dataset)
25d Predict spin-orbit spillage (topological indicator)
25d Predict spectroscopic limited maximum efficiency
25d Predict average hole effective mass
25d Predict conduction band minimum
25d Predict valence band maximum
25d Predict formation energy per atom (optB88vdW)
25d Predict total energy per atom (optB88vdW)
25d Predict band gap using the optB88vdW functional
25d Generate point-defect candidates
6d