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
24d 76 uses
Structure relaxation via NequIP-OAM-XL
24d Relax a crystal structure with animation
8mo Create an interstitially doped structure
8mo 21 uses
Predict energy above the convex hull
20d 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)
20d Predict total magnetic moment per cell
20d Predict Seebeck coefficient and band gap
24d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
20d 4 uses
Predict band gap using the TBmBJ functional
20d 2 uses
Predict static dielectric function (εx)
20d 1 use
Predict average electron effective mass
20d 1 use
Simulate an X-ray diffraction pattern
22h Predict electronic dielectric function (ε∞x)
20d Predict maximum dielectric constant from DFPT
20d Predict maximum piezoelectric strain coefficient dij
20d Predict Voigt bulk modulus
20d Predict Voigt shear modulus
20d Predict exfoliation energy for layered materials
20d Predict n-type Seebeck coefficient
20d Predict p-type Seebeck coefficient
20d Predict n-type thermoelectric power factor
20d Predict maximum electric field gradient
20d Predict electronic DOS at Fermi level
20d Predict Debye temperature for superconductor analysis
20d Predict Eliashberg spectral function α²F(ω)
20d Predict phonon density of states
20d Predict optimal k-point length for DFT convergence
20d Predict oxygen adsorption energy (TinNet)
20d Predict nitrogen adsorption energy (TinNet)
20d Predict OH adsorption energy (TinNet)
20d Predict oxygen adsorption energy (AGRA)
20d Predict OH adsorption energy (AGRA)
20d Predict CHO adsorption energy (AGRA)
20d Predict CO adsorption energy (AGRA)
20d Predict COOH adsorption energy (AGRA)
20d Predict adsorption energy (OCP 2020 full)
20d Predict adsorption energy (OCP 2020, 100k subset)
20d Predict adsorption energy (OCP 2020, 10k subset)
20d Predict internal energy at 0 K (molecules)
20d Predict internal energy at 298.15 K (molecules)
20d Predict isotropic polarizability (molecules)
20d Predict HOMO-LUMO gap (molecules)
20d Predict free energy at 298.15 K (molecules)
20d Predict HOMO orbital energy (molecules)
20d Predict LUMO orbital energy (molecules)
20d Predict zero-point vibrational energy (molecules)
20d Predict CO₂ adsorption at 5 pressures (MOFs)
20d Predict maximum CO₂ adsorption capacity (MOFs)
20d Predict gravimetric surface area (MOFs)
20d Predict volumetric surface area (MOFs)
20d Predict pore limiting diameter (MOFs)
20d Predict largest cavity diameter (MOFs)
20d Predict void fraction (MOFs)
20d Estimate minimum lattice thermal conductivity
24d Predict PBE band gap (MP dataset)
20d Predict spin-orbit spillage (topological indicator)
20d Predict spectroscopic limited maximum efficiency
20d Predict average hole effective mass
20d Predict conduction band minimum
20d Predict valence band maximum
20d Predict formation energy per atom (optB88vdW)
20d Predict total energy per atom (optB88vdW)
20d Predict band gap using the optB88vdW functional
20d Generate point-defect candidates
22h