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
27d Predict energy above the convex hull
27d 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)
27d 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
27d 4 uses
Predict band gap using the TBmBJ functional
27d 2 uses
Predict average electron effective mass
27d 1 use
Predict static dielectric function (εx)
27d 1 use
Simulate an X-ray diffraction pattern
8d Predict HOMO orbital energy (molecules)
27d Predict maximum CO₂ adsorption capacity (MOFs)
27d Predict COOH adsorption energy (AGRA)
27d Predict Voigt bulk modulus
27d Predict phonon density of states
27d Predict HOMO-LUMO gap (molecules)
27d Predict adsorption energy (OCP 2020 full)
27d Predict adsorption energy (OCP 2020, 10k subset)
27d Predict exfoliation energy for layered materials
27d Predict zero-point vibrational energy (molecules)
27d Predict largest cavity diameter (MOFs)
27d Predict CO₂ adsorption at 5 pressures (MOFs)
27d Predict electronic DOS at Fermi level
27d Predict maximum dielectric constant from DFPT
27d Predict nitrogen adsorption energy (TinNet)
27d Predict adsorption energy (OCP 2020, 100k subset)
27d Predict p-type Seebeck coefficient
27d Predict average hole effective mass
27d Predict n-type Seebeck coefficient
27d Predict CHO adsorption energy (AGRA)
27d Predict spectroscopic limited maximum efficiency
27d Predict maximum piezoelectric strain coefficient dij
27d Predict optimal k-point length for DFT convergence
27d Predict Eliashberg spectral function α²F(ω)
27d Predict free energy at 298.15 K (molecules)
27d Predict gravimetric surface area (MOFs)
27d Predict spin-orbit spillage (topological indicator)
27d Predict internal energy at 0 K (molecules)
27d Predict void fraction (MOFs)
27d Predict electronic dielectric function (ε∞x)
27d Generate point-defect candidates
8d Predict Debye temperature for superconductor analysis
27d Predict LUMO orbital energy (molecules)
27d Predict formation energy per atom (optB88vdW)
27d Predict PBE band gap (MP dataset)
27d Predict OH adsorption energy (TinNet)
27d Predict band gap using the optB88vdW functional
27d Estimate minimum lattice thermal conductivity
1mo Predict OH adsorption energy (AGRA)
27d Predict conduction band minimum
27d Predict internal energy at 298.15 K (molecules)
27d Predict valence band maximum
27d Predict volumetric surface area (MOFs)
27d Predict isotropic polarizability (molecules)
27d Predict oxygen adsorption energy (TinNet)
27d Predict maximum electric field gradient
27d Predict pore limiting diameter (MOFs)
27d Predict n-type thermoelectric power factor
27d Predict oxygen adsorption energy (AGRA)
27d Predict CO adsorption energy (AGRA)
27d Predict Voigt shear modulus
27d Predict total energy per atom (optB88vdW)
27d