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
18d Relax a crystal structure with animation
8mo 22 uses
Create interstitially doped structure
8mo 21 uses
Get a detailed description of a crystal structure
8mo 12 uses
Relax a crystal structure and create a post
8mo Predict formation energy per atom (MP dataset)
14d Predict total magnetic moment per cell
14d Predict Seebeck coefficient and band gap
18d 10 uses
Structure relaxation via NequIP-OAM-XL
18d Calculate magnetic anisotropy energy
4mo Predict energy above the convex hull
14d Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
14d Predict band gap using the TBmBJ functional
14d Predict static dielectric function (εx)
14d 1 use
Predict average electron effective mass
14d Predict electronic dielectric function (ε∞x)
14d Predict maximum dielectric constant from DFPT
14d Predict maximum piezoelectric strain coefficient dij
14d Predict Voigt bulk modulus
14d Predict Voigt shear modulus
14d Predict exfoliation energy for layered materials
14d Predict n-type Seebeck coefficient
14d Predict p-type Seebeck coefficient
14d Predict n-type thermoelectric power factor
14d Predict maximum electric field gradient
14d Predict electronic DOS at Fermi level
14d Predict Debye temperature for superconductor analysis
14d Predict Eliashberg spectral function α²F(ω)
14d Predict phonon density of states
14d Predict optimal k-point length for DFT convergence
14d Predict oxygen adsorption energy (TinNet)
14d Predict nitrogen adsorption energy (TinNet)
14d Predict OH adsorption energy (TinNet)
14d Predict oxygen adsorption energy (AGRA)
14d Predict OH adsorption energy (AGRA)
14d Predict CHO adsorption energy (AGRA)
14d Predict CO adsorption energy (AGRA)
14d Predict COOH adsorption energy (AGRA)
14d Predict adsorption energy (OCP 2020 full)
14d Predict adsorption energy (OCP 2020, 100k subset)
14d Predict adsorption energy (OCP 2020, 10k subset)
14d Predict internal energy at 0 K (molecules)
14d Predict internal energy at 298.15 K (molecules)
14d Predict isotropic polarizability (molecules)
14d Predict HOMO-LUMO gap (molecules)
14d Predict free energy at 298.15 K (molecules)
14d Predict HOMO orbital energy (molecules)
14d Predict LUMO orbital energy (molecules)
14d Predict zero-point vibrational energy (molecules)
14d Predict CO₂ adsorption at 5 pressures (MOFs)
14d Predict maximum CO₂ adsorption capacity (MOFs)
14d Predict gravimetric surface area (MOFs)
14d Predict volumetric surface area (MOFs)
14d Predict pore limiting diameter (MOFs)
14d Predict largest cavity diameter (MOFs)
14d Predict void fraction (MOFs)
14d Estimate minimum lattice thermal conductivity
18d Predict PBE band gap (MP dataset)
14d Predict spin-orbit spillage (topological indicator)
14d Predict spectroscopic limited maximum efficiency
14d Predict average hole effective mass
14d Predict conduction band minimum
14d Predict valence band maximum
14d Predict formation energy per atom (optB88vdW)
14d Predict total energy per atom (optB88vdW)
14d Predict band gap using the optB88vdW functional
14d