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
10mo 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
23d 76 uses
Structure relaxation via NequIP-OAM-XL
23d Relax a crystal structure with animation
8mo 22 uses
Create interstitially doped structure
8mo 21 uses
Predict energy above the convex hull
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)
19d Predict total magnetic moment per cell
19d Predict Seebeck coefficient and band gap
23d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
19d 4 uses
Predict band gap using the TBmBJ functional
19d 2 uses
Predict static dielectric function (εx)
19d 1 use
Predict average electron effective mass
19d 1 use
Predict electronic dielectric function (ε∞x)
19d Predict maximum dielectric constant from DFPT
19d Predict maximum piezoelectric strain coefficient dij
19d Predict Voigt bulk modulus
19d Predict Voigt shear modulus
19d Predict exfoliation energy for layered materials
19d Predict n-type Seebeck coefficient
19d Predict p-type Seebeck coefficient
19d Predict n-type thermoelectric power factor
19d Predict maximum electric field gradient
19d Predict electronic DOS at Fermi level
19d Predict Debye temperature for superconductor analysis
19d Predict Eliashberg spectral function α²F(ω)
19d Predict phonon density of states
19d Predict optimal k-point length for DFT convergence
19d Predict oxygen adsorption energy (TinNet)
19d Predict nitrogen adsorption energy (TinNet)
19d Predict OH adsorption energy (TinNet)
19d Predict oxygen adsorption energy (AGRA)
19d Predict OH adsorption energy (AGRA)
19d Predict CHO adsorption energy (AGRA)
19d Predict CO adsorption energy (AGRA)
19d Predict COOH adsorption energy (AGRA)
19d Predict adsorption energy (OCP 2020 full)
19d Predict adsorption energy (OCP 2020, 100k subset)
19d Predict adsorption energy (OCP 2020, 10k subset)
19d Predict internal energy at 0 K (molecules)
19d Predict internal energy at 298.15 K (molecules)
19d Predict isotropic polarizability (molecules)
19d Predict HOMO-LUMO gap (molecules)
19d Predict free energy at 298.15 K (molecules)
19d Predict HOMO orbital energy (molecules)
19d Predict LUMO orbital energy (molecules)
19d Predict zero-point vibrational energy (molecules)
19d Predict CO₂ adsorption at 5 pressures (MOFs)
19d Predict maximum CO₂ adsorption capacity (MOFs)
19d Predict gravimetric surface area (MOFs)
19d Predict volumetric surface area (MOFs)
19d Predict pore limiting diameter (MOFs)
19d Predict largest cavity diameter (MOFs)
19d Predict void fraction (MOFs)
19d Estimate minimum lattice thermal conductivity
23d Predict PBE band gap (MP dataset)
19d Predict spin-orbit spillage (topological indicator)
19d Predict spectroscopic limited maximum efficiency
19d Predict average hole effective mass
19d Predict conduction band minimum
19d Predict valence band maximum
19d Predict formation energy per atom (optB88vdW)
19d Predict total energy per atom (optB88vdW)
19d Predict band gap using the optB88vdW functional
19d