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)
12d 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
4mo Predict electronic dielectric function (ε∞x)
12d Predict maximum dielectric constant from DFPT
12d Predict maximum piezoelectric strain coefficient dij
12d Predict Voigt bulk modulus
12d Predict Voigt shear modulus
12d Predict exfoliation energy for layered materials
12d Predict n-type Seebeck coefficient
12d Predict p-type Seebeck coefficient
12d Predict n-type thermoelectric power factor
12d Predict total magnetic moment per cell
12d Predict maximum electric field gradient
12d Predict superconducting critical temperature
12d Predict electronic DOS at Fermi level
12d Predict Debye temperature for superconductor analysis
12d Predict Eliashberg spectral function α²F(ω)
12d Predict phonon density of states
12d Predict optimal k-point length for DFT convergence
12d Predict oxygen adsorption energy (TinNet)
12d Predict nitrogen adsorption energy (TinNet)
12d Predict OH adsorption energy (TinNet)
12d Predict oxygen adsorption energy (AGRA)
12d Predict OH adsorption energy (AGRA)
12d Predict CHO adsorption energy (AGRA)
12d Predict CO adsorption energy (AGRA)
12d Predict COOH adsorption energy (AGRA)
12d Predict adsorption energy (OCP 2020 full)
12d Predict adsorption energy (OCP 2020, 100k subset)
12d Predict adsorption energy (OCP 2020, 10k subset)
12d Predict internal energy at 0 K (molecules)
12d Predict internal energy at 298.15 K (molecules)
12d Predict isotropic polarizability (molecules)
12d Predict HOMO-LUMO gap (molecules)
12d Predict free energy at 298.15 K (molecules)
12d Predict HOMO orbital energy (molecules)
12d Predict LUMO orbital energy (molecules)
12d Predict zero-point vibrational energy (molecules)
12d Predict CO₂ adsorption at 5 pressures (MOFs)
12d Predict maximum CO₂ adsorption capacity (MOFs)
12d Predict gravimetric surface area (MOFs)
12d Predict volumetric surface area (MOFs)
12d Predict pore limiting diameter (MOFs)
12d Predict largest cavity diameter (MOFs)
12d Predict void fraction (MOFs)
12d 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
16d Structure relaxation via NequIP-OAM-XL
16d Predict Seebeck coefficient and band gap
16d Estimate minimum lattice thermal conductivity
16d Predict band gap using the TBmBJ functional
12d Predict PBE band gap (MP dataset)
12d Predict spin-orbit spillage (topological indicator)
12d Predict spectroscopic limited maximum efficiency
12d Predict average electron effective mass
12d Predict average hole effective mass
12d Predict conduction band minimum
12d Predict valence band maximum
12d Predict formation energy per atom (optB88vdW)
12d Predict total energy per atom (optB88vdW)
12d Predict energy above the convex hull
12d Predict formation energy per atom (MP dataset)
12d Predict band gap using the optB88vdW functional
12d