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
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
28d 76 uses
Structure relaxation via NequIP-OAM-XL
28d Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict total magnetic moment per cell
24d Predict energy above the convex hull
24d 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)
24d Predict Seebeck coefficient and band gap
28d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
24d 4 uses
Predict band gap using the TBmBJ functional
24d 2 uses
Predict static dielectric function (εx)
24d 1 use
Predict average electron effective mass
24d 1 use
Simulate an X-ray diffraction pattern
5d Predict electronic dielectric function (ε∞x)
24d Predict maximum dielectric constant from DFPT
24d Predict maximum piezoelectric strain coefficient dij
24d Predict Voigt bulk modulus
24d Predict Voigt shear modulus
24d Predict exfoliation energy for layered materials
24d Predict n-type Seebeck coefficient
24d Predict p-type Seebeck coefficient
24d Predict n-type thermoelectric power factor
24d Predict maximum electric field gradient
24d Predict electronic DOS at Fermi level
24d Predict Debye temperature for superconductor analysis
24d Predict Eliashberg spectral function α²F(ω)
24d Predict phonon density of states
24d Predict optimal k-point length for DFT convergence
24d Predict oxygen adsorption energy (TinNet)
24d Predict nitrogen adsorption energy (TinNet)
24d Predict OH adsorption energy (TinNet)
24d Predict oxygen adsorption energy (AGRA)
24d Predict OH adsorption energy (AGRA)
24d Predict CHO adsorption energy (AGRA)
24d Predict CO adsorption energy (AGRA)
24d Predict COOH adsorption energy (AGRA)
24d Predict adsorption energy (OCP 2020 full)
24d Predict adsorption energy (OCP 2020, 100k subset)
24d Predict adsorption energy (OCP 2020, 10k subset)
24d Predict internal energy at 0 K (molecules)
24d Predict internal energy at 298.15 K (molecules)
24d Predict isotropic polarizability (molecules)
24d Predict HOMO-LUMO gap (molecules)
24d Predict free energy at 298.15 K (molecules)
24d Predict HOMO orbital energy (molecules)
24d Predict LUMO orbital energy (molecules)
24d Predict zero-point vibrational energy (molecules)
24d Predict CO₂ adsorption at 5 pressures (MOFs)
24d Predict maximum CO₂ adsorption capacity (MOFs)
24d Predict gravimetric surface area (MOFs)
24d Predict volumetric surface area (MOFs)
24d Predict pore limiting diameter (MOFs)
24d Predict largest cavity diameter (MOFs)
24d Predict void fraction (MOFs)
24d Estimate minimum lattice thermal conductivity
28d Predict PBE band gap (MP dataset)
24d Predict spin-orbit spillage (topological indicator)
24d Predict spectroscopic limited maximum efficiency
24d Predict average hole effective mass
24d Predict conduction band minimum
24d Predict valence band maximum
24d Predict formation energy per atom (optB88vdW)
24d Predict total energy per atom (optB88vdW)
24d Predict band gap using the optB88vdW functional
24d Generate point-defect candidates
5d