Calculate energy above hull
9mo Predict the Curie temperature of a material
1y Calculate the estimated raw material cost per kg
9mo Relax a crystal structure
9mo Calculate magnetic saturation and related properties
10mo Calculate phonon dispersion and return band structure plot
9mo 564 uses
Create a supercell from a material
11mo 123 uses
Get basic structural information from a CIF file
10mo Estimate ZT and key thermoelectric properties
20d Relax a crystal structure with animation
8mo 22 uses
Create interstitially doped structure
8mo 21 uses
Structure relaxation via NequIP-OAM-XL
20d Relax a crystal structure and create a post
8mo Get a detailed description of a crystal structure
8mo 12 uses
Predict formation energy per atom (MP dataset)
16d Predict total magnetic moment per cell
16d Predict Seebeck coefficient and band gap
20d 10 uses
Predict energy above the convex hull
16d Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
16d 4 uses
Predict band gap using the TBmBJ functional
16d 2 uses
Predict static dielectric function (εx)
16d 1 use
Predict average electron effective mass
16d Predict electronic dielectric function (ε∞x)
16d Predict maximum dielectric constant from DFPT
16d Predict maximum piezoelectric strain coefficient dij
16d Predict Voigt bulk modulus
16d Predict Voigt shear modulus
16d Predict exfoliation energy for layered materials
16d Predict n-type Seebeck coefficient
16d Predict p-type Seebeck coefficient
16d Predict n-type thermoelectric power factor
16d Predict maximum electric field gradient
16d Predict electronic DOS at Fermi level
16d Predict Debye temperature for superconductor analysis
16d Predict Eliashberg spectral function α²F(ω)
16d Predict phonon density of states
16d Predict optimal k-point length for DFT convergence
16d Predict oxygen adsorption energy (TinNet)
16d Predict nitrogen adsorption energy (TinNet)
16d Predict OH adsorption energy (TinNet)
16d Predict oxygen adsorption energy (AGRA)
16d Predict OH adsorption energy (AGRA)
16d Predict CHO adsorption energy (AGRA)
16d Predict CO adsorption energy (AGRA)
16d Predict COOH adsorption energy (AGRA)
16d Predict adsorption energy (OCP 2020 full)
16d Predict adsorption energy (OCP 2020, 100k subset)
16d Predict adsorption energy (OCP 2020, 10k subset)
16d Predict internal energy at 0 K (molecules)
16d Predict internal energy at 298.15 K (molecules)
16d Predict isotropic polarizability (molecules)
16d Predict HOMO-LUMO gap (molecules)
16d Predict free energy at 298.15 K (molecules)
16d Predict HOMO orbital energy (molecules)
16d Predict LUMO orbital energy (molecules)
16d Predict zero-point vibrational energy (molecules)
16d Predict CO₂ adsorption at 5 pressures (MOFs)
16d Predict maximum CO₂ adsorption capacity (MOFs)
16d Predict gravimetric surface area (MOFs)
16d Predict volumetric surface area (MOFs)
16d Predict pore limiting diameter (MOFs)
16d Predict largest cavity diameter (MOFs)
16d Predict void fraction (MOFs)
16d Estimate minimum lattice thermal conductivity
20d Predict PBE band gap (MP dataset)
16d Predict spin-orbit spillage (topological indicator)
16d Predict spectroscopic limited maximum efficiency
16d Predict average hole effective mass
16d Predict conduction band minimum
16d Predict valence band maximum
16d Predict formation energy per atom (optB88vdW)
16d Predict total energy per atom (optB88vdW)
16d Predict band gap using the optB88vdW functional
16d