Calculate energy above the convex hull
10mo 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 band structure
10mo 564 uses
Create a supercell from a material
1y Get basic structural information from a CIF file
10mo 119 uses
Estimate ZT and key thermoelectric properties
30d 76 uses
Structure relaxation via NequIP-OAM-XL
30d Relax a crystal structure with animation
9mo Create an interstitially doped structure
9mo 21 uses
Predict energy above the convex hull
26d Predict total magnetic moment per cell
26d Relax a crystal structure and publish results
8mo Get a detailed description of a crystal structure
8mo 12 uses
Predict formation energy per atom (MP dataset)
26d Predict Seebeck coefficient and band gap
30d 10 uses
Calculate magnetic anisotropy energy
4mo Synthesis report from CIF file
2mo 5 uses
Predict superconducting critical temperature
26d 4 uses
Predict band gap using the TBmBJ functional
26d 2 uses
Predict average electron effective mass
26d 1 use
Predict static dielectric function (εx)
26d 1 use
Simulate an X-ray diffraction pattern
6d Predict HOMO orbital energy (molecules)
26d Predict maximum CO₂ adsorption capacity (MOFs)
26d Predict COOH adsorption energy (AGRA)
26d Predict Voigt bulk modulus
26d Predict phonon density of states
26d Predict HOMO-LUMO gap (molecules)
26d Predict adsorption energy (OCP 2020 full)
26d Predict adsorption energy (OCP 2020, 10k subset)
26d Predict exfoliation energy for layered materials
26d Predict zero-point vibrational energy (molecules)
26d Predict largest cavity diameter (MOFs)
26d Predict CO₂ adsorption at 5 pressures (MOFs)
26d Predict electronic DOS at Fermi level
26d Predict maximum dielectric constant from DFPT
26d Predict nitrogen adsorption energy (TinNet)
26d Predict adsorption energy (OCP 2020, 100k subset)
26d Predict p-type Seebeck coefficient
26d Predict average hole effective mass
26d Predict n-type Seebeck coefficient
26d Predict CHO adsorption energy (AGRA)
26d Predict spectroscopic limited maximum efficiency
26d Predict maximum piezoelectric strain coefficient dij
26d Predict optimal k-point length for DFT convergence
26d Predict Eliashberg spectral function α²F(ω)
26d Predict free energy at 298.15 K (molecules)
26d Predict gravimetric surface area (MOFs)
26d Predict spin-orbit spillage (topological indicator)
26d Predict internal energy at 0 K (molecules)
26d Predict void fraction (MOFs)
26d Predict electronic dielectric function (ε∞x)
26d Generate point-defect candidates
6d Predict Debye temperature for superconductor analysis
26d Predict LUMO orbital energy (molecules)
26d Predict formation energy per atom (optB88vdW)
26d Predict PBE band gap (MP dataset)
26d Predict OH adsorption energy (TinNet)
26d Predict band gap using the optB88vdW functional
26d Estimate minimum lattice thermal conductivity
30d Predict OH adsorption energy (AGRA)
26d Predict conduction band minimum
26d Predict internal energy at 298.15 K (molecules)
26d Predict valence band maximum
26d Predict volumetric surface area (MOFs)
26d Predict isotropic polarizability (molecules)
26d Predict oxygen adsorption energy (TinNet)
26d Predict maximum electric field gradient
26d Predict pore limiting diameter (MOFs)
26d Predict n-type thermoelectric power factor
26d Predict oxygen adsorption energy (AGRA)
26d Predict CO adsorption energy (AGRA)
26d Predict Voigt shear modulus
26d Predict total energy per atom (optB88vdW)
26d