Get basic structural information from a CIF file
9mo 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)
3d Relax a crystal structure and create a post
7mo 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)
3d Predict maximum dielectric constant from DFPT
3d Predict maximum piezoelectric strain coefficient dij
3d Predict Voigt bulk modulus
3d Predict Voigt shear modulus
3d Predict exfoliation energy for layered materials
3d Predict n-type Seebeck coefficient
3d Predict p-type Seebeck coefficient
3d Predict n-type thermoelectric power factor
3d Predict total magnetic moment per cell
3d Predict maximum electric field gradient
3d Predict superconducting critical temperature
3d Predict electronic DOS at Fermi level
3d Predict Debye temperature for superconductor analysis
3d Predict Eliashberg spectral function α²F(ω)
3d Predict phonon density of states
3d Predict optimal k-point length for DFT convergence
3d Predict oxygen adsorption energy (TinNet)
3d Predict nitrogen adsorption energy (TinNet)
3d Predict OH adsorption energy (TinNet)
3d Predict oxygen adsorption energy (AGRA)
3d Predict OH adsorption energy (AGRA)
3d Predict CHO adsorption energy (AGRA)
3d Predict CO adsorption energy (AGRA)
3d Predict COOH adsorption energy (AGRA)
3d Predict adsorption energy (OCP 2020 full)
3d Predict adsorption energy (OCP 2020, 100k subset)
3d Predict adsorption energy (OCP 2020, 10k subset)
3d Predict internal energy at 0 K (molecules)
3d Predict internal energy at 298.15 K (molecules)
3d Predict isotropic polarizability (molecules)
3d Predict HOMO-LUMO gap (molecules)
3d Predict free energy at 298.15 K (molecules)
3d Predict HOMO orbital energy (molecules)
3d Predict LUMO orbital energy (molecules)
3d Predict zero-point vibrational energy (molecules)
3d Predict CO₂ adsorption at 5 pressures (MOFs)
3d Predict maximum CO₂ adsorption capacity (MOFs)
3d Predict gravimetric surface area (MOFs)
3d Predict volumetric surface area (MOFs)
3d Predict pore limiting diameter (MOFs)
3d Predict largest cavity diameter (MOFs)
3d Predict void fraction (MOFs)
3d Synthesis report from CIF file
2mo Create interstitially doped structure
8mo Predict the Curie temperature of a material
11mo Calculate magnetic saturation and related properties
9mo Calculate energy above hull
9mo Create a supercell from a material
11mo Estimate ZT and key thermoelectric properties
7d Structure relaxation via NequIP-OAM-XL
7d Predict Seebeck coefficient and band gap
7d Estimate minimum lattice thermal conductivity
7d Predict band gap using the TBmBJ functional
3d Predict PBE band gap (MP dataset)
3d Predict spin-orbit spillage (topological indicator)
3d Predict spectroscopic limited maximum efficiency
3d Predict average electron effective mass
3d Predict average hole effective mass
3d Predict conduction band minimum
3d Predict valence band maximum
3d Predict formation energy per atom (optB88vdW)
3d Predict total energy per atom (optB88vdW)
3d Predict energy above the convex hull
3d Predict formation energy per atom (MP dataset)
3d Predict band gap using the optB88vdW functional
3d