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