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
19d Relax a crystal structure with animation
8mo 22 uses
Create interstitially doped structure
8mo 21 uses
Structure relaxation via NequIP-OAM-XL
19d 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)
15d Predict total magnetic moment per cell
15d Predict Seebeck coefficient and band gap
19d 10 uses
Calculate magnetic anisotropy energy
4mo Predict energy above the convex hull
15d Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
15d 4 uses
Predict band gap using the TBmBJ functional
15d 2 uses
Predict static dielectric function (εx)
15d 1 use
Predict average electron effective mass
15d Predict electronic dielectric function (ε∞x)
15d Predict maximum dielectric constant from DFPT
15d Predict maximum piezoelectric strain coefficient dij
15d Predict Voigt bulk modulus
15d Predict Voigt shear modulus
15d Predict exfoliation energy for layered materials
15d Predict n-type Seebeck coefficient
15d Predict p-type Seebeck coefficient
15d Predict n-type thermoelectric power factor
15d Predict maximum electric field gradient
15d Predict electronic DOS at Fermi level
15d Predict Debye temperature for superconductor analysis
15d Predict Eliashberg spectral function α²F(ω)
15d Predict phonon density of states
15d Predict optimal k-point length for DFT convergence
15d Predict oxygen adsorption energy (TinNet)
15d Predict nitrogen adsorption energy (TinNet)
15d Predict OH adsorption energy (TinNet)
15d Predict oxygen adsorption energy (AGRA)
15d Predict OH adsorption energy (AGRA)
15d Predict CHO adsorption energy (AGRA)
15d Predict CO adsorption energy (AGRA)
15d Predict COOH adsorption energy (AGRA)
15d Predict adsorption energy (OCP 2020 full)
15d Predict adsorption energy (OCP 2020, 100k subset)
15d Predict adsorption energy (OCP 2020, 10k subset)
15d Predict internal energy at 0 K (molecules)
15d Predict internal energy at 298.15 K (molecules)
15d Predict isotropic polarizability (molecules)
15d Predict HOMO-LUMO gap (molecules)
15d Predict free energy at 298.15 K (molecules)
15d Predict HOMO orbital energy (molecules)
15d Predict LUMO orbital energy (molecules)
15d Predict zero-point vibrational energy (molecules)
15d Predict CO₂ adsorption at 5 pressures (MOFs)
15d Predict maximum CO₂ adsorption capacity (MOFs)
15d Predict gravimetric surface area (MOFs)
15d Predict volumetric surface area (MOFs)
15d Predict pore limiting diameter (MOFs)
15d Predict largest cavity diameter (MOFs)
15d Predict void fraction (MOFs)
15d Estimate minimum lattice thermal conductivity
19d Predict PBE band gap (MP dataset)
15d Predict spin-orbit spillage (topological indicator)
15d Predict spectroscopic limited maximum efficiency
15d Predict average hole effective mass
15d Predict conduction band minimum
15d Predict valence band maximum
15d Predict formation energy per atom (optB88vdW)
15d Predict total energy per atom (optB88vdW)
15d Predict band gap using the optB88vdW functional
15d