Calculate energy above hull
9mo Predict the Curie temperature of a material
1y Calculate the estimated raw material cost per kg
9mo 1.6k uses
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 Get basic structural information from a CIF file
10mo Estimate ZT and key thermoelectric properties
22d 76 uses
Structure relaxation via NequIP-OAM-XL
22d Relax a crystal structure with animation
8mo 22 uses
Create interstitially doped structure
8mo 21 uses
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)
18d Predict total magnetic moment per cell
18d Predict Seebeck coefficient and band gap
22d 10 uses
Predict energy above the convex hull
18d Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
18d 4 uses
Predict band gap using the TBmBJ functional
18d 2 uses
Predict static dielectric function (εx)
18d 1 use
Predict average electron effective mass
18d 1 use
Predict electronic dielectric function (ε∞x)
18d Predict maximum dielectric constant from DFPT
18d Predict maximum piezoelectric strain coefficient dij
18d Predict Voigt bulk modulus
18d Predict Voigt shear modulus
18d Predict exfoliation energy for layered materials
18d Predict n-type Seebeck coefficient
18d Predict p-type Seebeck coefficient
18d Predict n-type thermoelectric power factor
18d Predict maximum electric field gradient
18d Predict electronic DOS at Fermi level
18d Predict Debye temperature for superconductor analysis
18d Predict Eliashberg spectral function α²F(ω)
18d Predict phonon density of states
18d Predict optimal k-point length for DFT convergence
18d Predict oxygen adsorption energy (TinNet)
18d Predict nitrogen adsorption energy (TinNet)
18d Predict OH adsorption energy (TinNet)
18d Predict oxygen adsorption energy (AGRA)
18d Predict OH adsorption energy (AGRA)
18d Predict CHO adsorption energy (AGRA)
18d Predict CO adsorption energy (AGRA)
18d Predict COOH adsorption energy (AGRA)
18d Predict adsorption energy (OCP 2020 full)
18d Predict adsorption energy (OCP 2020, 100k subset)
18d Predict adsorption energy (OCP 2020, 10k subset)
18d Predict internal energy at 0 K (molecules)
18d Predict internal energy at 298.15 K (molecules)
18d Predict isotropic polarizability (molecules)
18d Predict HOMO-LUMO gap (molecules)
18d Predict free energy at 298.15 K (molecules)
18d Predict HOMO orbital energy (molecules)
18d Predict LUMO orbital energy (molecules)
18d Predict zero-point vibrational energy (molecules)
18d Predict CO₂ adsorption at 5 pressures (MOFs)
18d Predict maximum CO₂ adsorption capacity (MOFs)
18d Predict gravimetric surface area (MOFs)
18d Predict volumetric surface area (MOFs)
18d Predict pore limiting diameter (MOFs)
18d Predict largest cavity diameter (MOFs)
18d Predict void fraction (MOFs)
18d Estimate minimum lattice thermal conductivity
22d Predict PBE band gap (MP dataset)
18d Predict spin-orbit spillage (topological indicator)
18d Predict spectroscopic limited maximum efficiency
18d Predict average hole effective mass
18d Predict conduction band minimum
18d Predict valence band maximum
18d Predict formation energy per atom (optB88vdW)
18d Predict total energy per atom (optB88vdW)
18d Predict band gap using the optB88vdW functional
18d