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
27d 76 uses
Structure relaxation via NequIP-OAM-XL
27d Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict total magnetic moment per cell
23d Predict energy above the convex hull
23d 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)
23d Predict Seebeck coefficient and band gap
27d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
23d 4 uses
Predict band gap using the TBmBJ functional
23d 2 uses
Predict static dielectric function (εx)
23d 1 use
Predict average electron effective mass
23d 1 use
Simulate an X-ray diffraction pattern
3d Predict electronic dielectric function (ε∞x)
23d Predict maximum dielectric constant from DFPT
23d Predict maximum piezoelectric strain coefficient dij
23d Predict Voigt bulk modulus
23d Predict Voigt shear modulus
23d Predict exfoliation energy for layered materials
23d Predict n-type Seebeck coefficient
23d Predict p-type Seebeck coefficient
23d Predict n-type thermoelectric power factor
23d Predict maximum electric field gradient
23d Predict electronic DOS at Fermi level
23d Predict Debye temperature for superconductor analysis
23d Predict Eliashberg spectral function α²F(ω)
23d Predict phonon density of states
23d Predict optimal k-point length for DFT convergence
23d Predict oxygen adsorption energy (TinNet)
23d Predict nitrogen adsorption energy (TinNet)
23d Predict OH adsorption energy (TinNet)
23d Predict oxygen adsorption energy (AGRA)
23d Predict OH adsorption energy (AGRA)
23d Predict CHO adsorption energy (AGRA)
23d Predict CO adsorption energy (AGRA)
23d Predict COOH adsorption energy (AGRA)
23d Predict adsorption energy (OCP 2020 full)
23d Predict adsorption energy (OCP 2020, 100k subset)
23d Predict adsorption energy (OCP 2020, 10k subset)
23d Predict internal energy at 0 K (molecules)
23d Predict internal energy at 298.15 K (molecules)
23d Predict isotropic polarizability (molecules)
23d Predict HOMO-LUMO gap (molecules)
23d Predict free energy at 298.15 K (molecules)
23d Predict HOMO orbital energy (molecules)
23d Predict LUMO orbital energy (molecules)
23d Predict zero-point vibrational energy (molecules)
23d Predict CO₂ adsorption at 5 pressures (MOFs)
23d Predict maximum CO₂ adsorption capacity (MOFs)
23d Predict gravimetric surface area (MOFs)
23d Predict volumetric surface area (MOFs)
23d Predict pore limiting diameter (MOFs)
23d Predict largest cavity diameter (MOFs)
23d Predict void fraction (MOFs)
23d Estimate minimum lattice thermal conductivity
27d Predict PBE band gap (MP dataset)
23d Predict spin-orbit spillage (topological indicator)
23d Predict spectroscopic limited maximum efficiency
23d Predict average hole effective mass
23d Predict conduction band minimum
23d Predict valence band maximum
23d Predict formation energy per atom (optB88vdW)
23d Predict total energy per atom (optB88vdW)
23d Predict band gap using the optB88vdW functional
23d Generate point-defect candidates
3d