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