Calculate energy above the convex hull
Predict the Curie temperature of a material
Relax a crystal structure
1.8k uses
Calculate the estimated raw material cost per kg
1.6k uses
Calculate magnetic saturation and related properties
799 uses
Calculate phonon dispersion and band structure
568 uses
Calculate magnetic anisotropy energy (MAE)
142 uses
Create a supercell from a material
135 uses
Get basic structural information from a CIF file
122 uses
Estimate ZT and key thermoelectric properties
76 uses
Structure relaxation via NequIP-OAM-XL
31 uses
Relax a crystal structure with animation
27 uses
Predict total magnetic moment per cell
Predict energy above the convex hull
Relax a crystal structure and publish results
22 uses
Create an interstitially doped structure
21 uses
Predict superconducting critical temperature
17 uses
Predict formation energy per atom (MP dataset)
16 uses
Calculate magnetic anisotropy energy
14 uses
Predict Seebeck coefficient and band gap
10 uses
Predict formation energy per atom (optB88vdW)
8 uses
Simulate an X-ray diffraction pattern
6 uses
Synthesis report from CIF file
5 uses
Predict static dielectric function (εx)
2 uses
Predict band gap using the TBmBJ functional
2 uses
Predict total energy per atom (optB88vdW)
2 uses
Predict average electron effective mass
1 use
Predict electronic dielectric function (ε∞x)
Predict maximum dielectric constant from DFPT
Predict maximum piezoelectric strain coefficient dij
Predict Voigt bulk modulus
Predict Voigt shear modulus
Predict exfoliation energy for layered materials
Predict n-type Seebeck coefficient
Predict p-type Seebeck coefficient
Predict n-type thermoelectric power factor
Predict maximum electric field gradient
Predict electronic DOS at Fermi level
Predict Debye temperature for superconductor analysis
Predict Eliashberg spectral function α²F(ω)
Predict phonon density of states
Predict optimal k-point length for DFT convergence
Predict oxygen adsorption energy (TinNet)
Predict nitrogen adsorption energy (TinNet)
Predict OH adsorption energy (TinNet)
Predict oxygen adsorption energy (AGRA)
Predict OH adsorption energy (AGRA)
Predict CHO adsorption energy (AGRA)
Predict CO adsorption energy (AGRA)
Predict COOH adsorption energy (AGRA)
Predict adsorption energy (OCP 2020 full)
Predict adsorption energy (OCP 2020, 100k subset)
Predict adsorption energy (OCP 2020, 10k subset)
Predict internal energy at 0 K (molecules)
Predict internal energy at 298.15 K (molecules)
Predict isotropic polarizability (molecules)
Predict HOMO-LUMO gap (molecules)
Predict free energy at 298.15 K (molecules)
Predict HOMO orbital energy (molecules)
Predict LUMO orbital energy (molecules)
Predict zero-point vibrational energy (molecules)
Predict CO₂ adsorption at 5 pressures (MOFs)
Predict maximum CO₂ adsorption capacity (MOFs)
Predict gravimetric surface area (MOFs)
Predict volumetric surface area (MOFs)
Predict pore limiting diameter (MOFs)
Predict largest cavity diameter (MOFs)
Predict void fraction (MOFs)
Estimate minimum lattice thermal conductivity
Predict PBE band gap (MP dataset)
Predict spin-orbit spillage (topological indicator)
Predict spectroscopic limited maximum efficiency
Predict average hole effective mass
Predict conduction band minimum
Predict valence band maximum
Predict band gap using the optB88vdW functional
Generate point-defect candidates