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