Calculate energy above hull
9mo Predict the Curie temperature of a material
1y Calculate the estimated raw material cost per kg
8mo 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
17d 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 total magnetic moment per cell
13d Predict Seebeck coefficient and band gap
17d 10 uses
Predict formation energy per atom (MP dataset)
13d Calculate magnetic anisotropy energy
4mo Structure relaxation via NequIP-OAM-XL
17d Predict energy above the convex hull
13d Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
13d Predict band gap using the TBmBJ functional
13d Predict static dielectric function (εx)
13d 1 use
Predict average electron effective mass
13d Predict electronic dielectric function (ε∞x)
13d Predict maximum dielectric constant from DFPT
13d Predict maximum piezoelectric strain coefficient dij
13d Predict Voigt bulk modulus
13d Predict Voigt shear modulus
13d Predict exfoliation energy for layered materials
13d Predict n-type Seebeck coefficient
13d Predict p-type Seebeck coefficient
13d Predict n-type thermoelectric power factor
13d Predict maximum electric field gradient
13d Predict electronic DOS at Fermi level
13d Predict Debye temperature for superconductor analysis
13d Predict Eliashberg spectral function α²F(ω)
13d Predict phonon density of states
13d Predict optimal k-point length for DFT convergence
13d Predict oxygen adsorption energy (TinNet)
13d Predict nitrogen adsorption energy (TinNet)
13d Predict OH adsorption energy (TinNet)
13d Predict oxygen adsorption energy (AGRA)
13d Predict OH adsorption energy (AGRA)
13d Predict CHO adsorption energy (AGRA)
13d Predict CO adsorption energy (AGRA)
13d Predict COOH adsorption energy (AGRA)
13d Predict adsorption energy (OCP 2020 full)
13d Predict adsorption energy (OCP 2020, 100k subset)
13d Predict adsorption energy (OCP 2020, 10k subset)
13d Predict internal energy at 0 K (molecules)
13d Predict internal energy at 298.15 K (molecules)
13d Predict isotropic polarizability (molecules)
13d Predict HOMO-LUMO gap (molecules)
13d Predict free energy at 298.15 K (molecules)
13d Predict HOMO orbital energy (molecules)
13d Predict LUMO orbital energy (molecules)
13d Predict zero-point vibrational energy (molecules)
13d Predict CO₂ adsorption at 5 pressures (MOFs)
13d Predict maximum CO₂ adsorption capacity (MOFs)
13d Predict gravimetric surface area (MOFs)
13d Predict volumetric surface area (MOFs)
13d Predict pore limiting diameter (MOFs)
13d Predict largest cavity diameter (MOFs)
13d Predict void fraction (MOFs)
13d Estimate minimum lattice thermal conductivity
17d Predict PBE band gap (MP dataset)
13d Predict spin-orbit spillage (topological indicator)
13d Predict spectroscopic limited maximum efficiency
13d Predict average hole effective mass
13d Predict conduction band minimum
13d Predict valence band maximum
13d Predict formation energy per atom (optB88vdW)
13d Predict total energy per atom (optB88vdW)
13d Predict band gap using the optB88vdW functional
13d