Get basic structural information from a CIF file
10mo Calculate phonon dispersion and return band structure plot
9mo Calculate the estimated raw material cost per kg
8mo Relax a crystal structure with animation
8mo Predict static dielectric function (εx)
10d Relax a crystal structure and create a post
8mo Get a detailed description of a crystal structure
8mo Relax a crystal structure
9mo Calculate magnetic anisotropy energy
3mo Predict electronic dielectric function (ε∞x)
10d Predict maximum dielectric constant from DFPT
10d Predict maximum piezoelectric strain coefficient dij
10d Predict Voigt bulk modulus
10d Predict Voigt shear modulus
10d Predict exfoliation energy for layered materials
10d Predict n-type Seebeck coefficient
10d Predict p-type Seebeck coefficient
10d Predict n-type thermoelectric power factor
10d Predict total magnetic moment per cell
10d Predict maximum electric field gradient
10d Predict superconducting critical temperature
10d Predict electronic DOS at Fermi level
10d Predict Debye temperature for superconductor analysis
10d Predict Eliashberg spectral function α²F(ω)
10d Predict phonon density of states
10d Predict optimal k-point length for DFT convergence
10d Predict oxygen adsorption energy (TinNet)
10d Predict nitrogen adsorption energy (TinNet)
10d Predict OH adsorption energy (TinNet)
10d Predict oxygen adsorption energy (AGRA)
10d Predict OH adsorption energy (AGRA)
10d Predict CHO adsorption energy (AGRA)
10d Predict CO adsorption energy (AGRA)
10d Predict COOH adsorption energy (AGRA)
10d Predict adsorption energy (OCP 2020 full)
10d Predict adsorption energy (OCP 2020, 100k subset)
10d Predict adsorption energy (OCP 2020, 10k subset)
10d Predict internal energy at 0 K (molecules)
10d Predict internal energy at 298.15 K (molecules)
10d Predict isotropic polarizability (molecules)
10d Predict HOMO-LUMO gap (molecules)
10d Predict free energy at 298.15 K (molecules)
10d Predict HOMO orbital energy (molecules)
10d Predict LUMO orbital energy (molecules)
10d Predict zero-point vibrational energy (molecules)
10d Predict CO₂ adsorption at 5 pressures (MOFs)
10d Predict maximum CO₂ adsorption capacity (MOFs)
10d Predict gravimetric surface area (MOFs)
10d Predict volumetric surface area (MOFs)
10d Predict pore limiting diameter (MOFs)
10d Predict largest cavity diameter (MOFs)
10d Predict void fraction (MOFs)
10d Synthesis report from CIF file
2mo Create interstitially doped structure
8mo Predict the Curie temperature of a material
1y Calculate magnetic saturation and related properties
10mo Calculate energy above hull
9mo Create a supercell from a material
11mo Estimate ZT and key thermoelectric properties
14d Structure relaxation via NequIP-OAM-XL
14d Predict Seebeck coefficient and band gap
14d Estimate minimum lattice thermal conductivity
14d Predict band gap using the TBmBJ functional
10d Predict PBE band gap (MP dataset)
10d Predict spin-orbit spillage (topological indicator)
10d Predict spectroscopic limited maximum efficiency
10d Predict average electron effective mass
10d Predict average hole effective mass
10d Predict conduction band minimum
10d Predict valence band maximum
10d Predict formation energy per atom (optB88vdW)
10d Predict total energy per atom (optB88vdW)
10d Predict energy above the convex hull
10d Predict formation energy per atom (MP dataset)
10d Predict band gap using the optB88vdW functional
10d