Calculate energy above the convex hull
9mo 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
9mo 564 uses
Create a supercell from a material
1y Get basic structural information from a CIF file
10mo Estimate ZT and key thermoelectric properties
25d 76 uses
Structure relaxation via NequIP-OAM-XL
25d Relax a crystal structure with animation
8mo Create an interstitially doped structure
8mo 21 uses
Predict energy above the convex hull
21d Relax a crystal structure and publish results
8mo Get a detailed description of a crystal structure
8mo 12 uses
Predict total magnetic moment per cell
21d Predict formation energy per atom (MP dataset)
21d Predict Seebeck coefficient and band gap
25d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
21d 4 uses
Predict band gap using the TBmBJ functional
21d 2 uses
Predict static dielectric function (εx)
21d 1 use
Predict average electron effective mass
21d 1 use
Simulate an X-ray diffraction pattern
2d Predict electronic dielectric function (ε∞x)
21d Predict maximum dielectric constant from DFPT
21d Predict maximum piezoelectric strain coefficient dij
21d Predict Voigt bulk modulus
21d Predict Voigt shear modulus
21d Predict exfoliation energy for layered materials
21d Predict n-type Seebeck coefficient
21d Predict p-type Seebeck coefficient
21d Predict n-type thermoelectric power factor
21d Predict maximum electric field gradient
21d Predict electronic DOS at Fermi level
21d Predict Debye temperature for superconductor analysis
21d Predict Eliashberg spectral function α²F(ω)
21d Predict phonon density of states
21d Predict optimal k-point length for DFT convergence
21d Predict oxygen adsorption energy (TinNet)
21d Predict nitrogen adsorption energy (TinNet)
21d Predict OH adsorption energy (TinNet)
21d Predict oxygen adsorption energy (AGRA)
21d Predict OH adsorption energy (AGRA)
21d Predict CHO adsorption energy (AGRA)
21d Predict CO adsorption energy (AGRA)
21d Predict COOH adsorption energy (AGRA)
21d Predict adsorption energy (OCP 2020 full)
21d Predict adsorption energy (OCP 2020, 100k subset)
21d Predict adsorption energy (OCP 2020, 10k subset)
21d Predict internal energy at 0 K (molecules)
21d Predict internal energy at 298.15 K (molecules)
21d Predict isotropic polarizability (molecules)
21d Predict HOMO-LUMO gap (molecules)
21d Predict free energy at 298.15 K (molecules)
21d Predict HOMO orbital energy (molecules)
21d Predict LUMO orbital energy (molecules)
21d Predict zero-point vibrational energy (molecules)
21d Predict CO₂ adsorption at 5 pressures (MOFs)
21d Predict maximum CO₂ adsorption capacity (MOFs)
21d Predict gravimetric surface area (MOFs)
21d Predict volumetric surface area (MOFs)
21d Predict pore limiting diameter (MOFs)
21d Predict largest cavity diameter (MOFs)
21d Predict void fraction (MOFs)
21d Estimate minimum lattice thermal conductivity
25d Predict PBE band gap (MP dataset)
21d Predict spin-orbit spillage (topological indicator)
21d Predict spectroscopic limited maximum efficiency
21d Predict average hole effective mass
21d Predict conduction band minimum
21d Predict valence band maximum
21d Predict formation energy per atom (optB88vdW)
21d Predict total energy per atom (optB88vdW)
21d Predict band gap using the optB88vdW functional
21d Generate point-defect candidates
2d