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
26d 76 uses
Structure relaxation via NequIP-OAM-XL
26d Relax a crystal structure with animation
8mo Create an interstitially doped structure
9mo 21 uses
Predict total magnetic moment per cell
22d Predict energy above the convex hull
22d 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)
22d Predict Seebeck coefficient and band gap
26d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
22d 4 uses
Predict band gap using the TBmBJ functional
22d 2 uses
Predict static dielectric function (εx)
22d 1 use
Predict average electron effective mass
22d 1 use
Simulate an X-ray diffraction pattern
3d Predict electronic dielectric function (ε∞x)
22d Predict maximum dielectric constant from DFPT
22d Predict maximum piezoelectric strain coefficient dij
22d Predict Voigt bulk modulus
22d Predict Voigt shear modulus
22d Predict exfoliation energy for layered materials
22d Predict n-type Seebeck coefficient
22d Predict p-type Seebeck coefficient
22d Predict n-type thermoelectric power factor
22d Predict maximum electric field gradient
22d Predict electronic DOS at Fermi level
22d Predict Debye temperature for superconductor analysis
22d Predict Eliashberg spectral function α²F(ω)
22d Predict phonon density of states
22d Predict optimal k-point length for DFT convergence
22d Predict oxygen adsorption energy (TinNet)
22d Predict nitrogen adsorption energy (TinNet)
22d Predict OH adsorption energy (TinNet)
22d Predict oxygen adsorption energy (AGRA)
22d Predict OH adsorption energy (AGRA)
22d Predict CHO adsorption energy (AGRA)
22d Predict CO adsorption energy (AGRA)
22d Predict COOH adsorption energy (AGRA)
22d Predict adsorption energy (OCP 2020 full)
22d Predict adsorption energy (OCP 2020, 100k subset)
22d Predict adsorption energy (OCP 2020, 10k subset)
22d Predict internal energy at 0 K (molecules)
22d Predict internal energy at 298.15 K (molecules)
22d Predict isotropic polarizability (molecules)
22d Predict HOMO-LUMO gap (molecules)
22d Predict free energy at 298.15 K (molecules)
22d Predict HOMO orbital energy (molecules)
22d Predict LUMO orbital energy (molecules)
22d Predict zero-point vibrational energy (molecules)
22d Predict CO₂ adsorption at 5 pressures (MOFs)
22d Predict maximum CO₂ adsorption capacity (MOFs)
22d Predict gravimetric surface area (MOFs)
22d Predict volumetric surface area (MOFs)
22d Predict pore limiting diameter (MOFs)
22d Predict largest cavity diameter (MOFs)
22d Predict void fraction (MOFs)
22d Estimate minimum lattice thermal conductivity
26d Predict PBE band gap (MP dataset)
22d Predict spin-orbit spillage (topological indicator)
22d Predict spectroscopic limited maximum efficiency
22d Predict average hole effective mass
22d Predict conduction band minimum
22d Predict valence band maximum
22d Predict formation energy per atom (optB88vdW)
22d Predict total energy per atom (optB88vdW)
22d Predict band gap using the optB88vdW functional
22d Generate point-defect candidates
3d