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 energy above the convex hull
30d Predict total magnetic moment per cell
30d Relax a crystal structure and publish results
8mo 14 uses
Get a detailed description of a crystal structure
8mo 12 uses
Predict formation energy per atom (MP dataset)
30d 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
30d 4 uses
Predict band gap using the TBmBJ functional
30d 2 uses
Predict average electron effective mass
30d 1 use
Predict static dielectric function (εx)
30d 1 use
Simulate an X-ray diffraction pattern
10d Predict HOMO orbital energy (molecules)
30d Predict maximum CO₂ adsorption capacity (MOFs)
30d Predict COOH adsorption energy (AGRA)
30d Predict Voigt bulk modulus
30d Predict phonon density of states
30d Predict HOMO-LUMO gap (molecules)
30d Predict adsorption energy (OCP 2020 full)
30d Predict adsorption energy (OCP 2020, 10k subset)
30d Predict exfoliation energy for layered materials
30d Predict zero-point vibrational energy (molecules)
30d Predict largest cavity diameter (MOFs)
30d Predict CO₂ adsorption at 5 pressures (MOFs)
30d Predict electronic DOS at Fermi level
30d Predict maximum dielectric constant from DFPT
30d Predict nitrogen adsorption energy (TinNet)
30d Predict adsorption energy (OCP 2020, 100k subset)
30d Predict p-type Seebeck coefficient
30d Predict average hole effective mass
30d Predict n-type Seebeck coefficient
30d Predict CHO adsorption energy (AGRA)
30d Predict spectroscopic limited maximum efficiency
30d Predict maximum piezoelectric strain coefficient dij
30d Predict optimal k-point length for DFT convergence
30d Predict Eliashberg spectral function α²F(ω)
30d Predict free energy at 298.15 K (molecules)
30d Predict gravimetric surface area (MOFs)
30d Predict spin-orbit spillage (topological indicator)
30d Predict internal energy at 0 K (molecules)
30d Predict void fraction (MOFs)
30d Predict electronic dielectric function (ε∞x)
30d Generate point-defect candidates
10d Predict Debye temperature for superconductor analysis
30d Predict LUMO orbital energy (molecules)
30d Predict formation energy per atom (optB88vdW)
30d Predict PBE band gap (MP dataset)
30d Predict OH adsorption energy (TinNet)
30d Predict band gap using the optB88vdW functional
30d Estimate minimum lattice thermal conductivity
1mo Predict OH adsorption energy (AGRA)
30d Predict conduction band minimum
30d Predict internal energy at 298.15 K (molecules)
30d Predict valence band maximum
30d Predict volumetric surface area (MOFs)
30d Predict isotropic polarizability (molecules)
30d Predict oxygen adsorption energy (TinNet)
30d Predict maximum electric field gradient
30d Predict pore limiting diameter (MOFs)
30d Predict n-type thermoelectric power factor
30d Predict oxygen adsorption energy (AGRA)
30d Predict CO adsorption energy (AGRA)
30d Predict Voigt shear modulus
30d Predict total energy per atom (optB88vdW)
30d