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)
17d Predict total magnetic moment per cell
17d Predict Seebeck coefficient and band gap
22d 10 uses
Predict energy above the convex hull
17d Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
17d 4 uses
Predict band gap using the TBmBJ functional
17d 2 uses
Predict static dielectric function (εx)
17d 1 use
Predict average electron effective mass
17d 1 use
Predict electronic dielectric function (ε∞x)
17d Predict maximum dielectric constant from DFPT
17d Predict maximum piezoelectric strain coefficient dij
17d Predict Voigt bulk modulus
17d Predict Voigt shear modulus
17d Predict exfoliation energy for layered materials
17d Predict n-type Seebeck coefficient
17d Predict p-type Seebeck coefficient
17d Predict n-type thermoelectric power factor
17d Predict maximum electric field gradient
17d Predict electronic DOS at Fermi level
17d Predict Debye temperature for superconductor analysis
17d Predict Eliashberg spectral function α²F(ω)
17d Predict phonon density of states
17d Predict optimal k-point length for DFT convergence
17d Predict oxygen adsorption energy (TinNet)
17d Predict nitrogen adsorption energy (TinNet)
17d Predict OH adsorption energy (TinNet)
17d Predict oxygen adsorption energy (AGRA)
17d Predict OH adsorption energy (AGRA)
17d Predict CHO adsorption energy (AGRA)
17d Predict CO adsorption energy (AGRA)
17d Predict COOH adsorption energy (AGRA)
17d Predict adsorption energy (OCP 2020 full)
17d Predict adsorption energy (OCP 2020, 100k subset)
17d Predict adsorption energy (OCP 2020, 10k subset)
17d Predict internal energy at 0 K (molecules)
17d Predict internal energy at 298.15 K (molecules)
17d Predict isotropic polarizability (molecules)
17d Predict HOMO-LUMO gap (molecules)
17d Predict free energy at 298.15 K (molecules)
17d Predict HOMO orbital energy (molecules)
17d Predict LUMO orbital energy (molecules)
17d Predict zero-point vibrational energy (molecules)
17d Predict CO₂ adsorption at 5 pressures (MOFs)
17d Predict maximum CO₂ adsorption capacity (MOFs)
17d Predict gravimetric surface area (MOFs)
17d Predict volumetric surface area (MOFs)
17d Predict pore limiting diameter (MOFs)
17d Predict largest cavity diameter (MOFs)
17d Predict void fraction (MOFs)
17d Estimate minimum lattice thermal conductivity
22d Predict PBE band gap (MP dataset)
17d Predict spin-orbit spillage (topological indicator)
17d Predict spectroscopic limited maximum efficiency
17d Predict average hole effective mass
17d Predict conduction band minimum
17d Predict valence band maximum
17d Predict formation energy per atom (optB88vdW)
17d Predict total energy per atom (optB88vdW)
17d Predict band gap using the optB88vdW functional
17d