Calculate energy above the convex hull
structure: file.cif→file.html Predict the Curie temperature of a material
Relax a crystal structure
structure: file.cif→file.cif Calculate the estimated raw material cost per kg
1.6k uses
Calculate magnetic saturation and related properties
Calculate phonon dispersion and band structure
structure: file.cif→file.png Calculate magnetic anisotropy energy (MAE)
Create a supercell from a material
Get basic structural information from a CIF file
Estimate ZT and key thermoelectric properties
76 uses
Structure relaxation via NequIP-OAM-XL
31 uses
Relax a crystal structure with animation
structure: file.cif→file.mp4 Create an interstitially doped structure
structure: file.cif→file.cif 21 uses
Predict energy above the convex hull
Predict total magnetic moment per cell
Predict superconducting critical temperature
Predict formation energy per atom (MP dataset)
Calculate magnetic anisotropy energy
Relax a crystal structure and publish results
14 uses
Predict Seebeck coefficient and band gap
10 uses
Predict formation energy per atom (optB88vdW)
Simulate an X-ray diffraction pattern
structure: file.cif→file.xy Synthesis report from CIF file
5 uses
Predict band gap using the TBmBJ functional
2 uses
Predict static dielectric function (εx)
Predict average electron effective mass
1 use
Predict total energy per atom (optB88vdW)
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 electronic DOS at Fermi level
Predict maximum dielectric constant from DFPT
Predict nitrogen adsorption energy (TinNet)
Predict adsorption energy (OCP 2020, 100k subset)
Predict p-type Seebeck coefficient
Predict average hole effective mass
Predict n-type Seebeck coefficient
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
structure: file.cif→file.zip Predict Debye temperature for superconductor analysis
Predict LUMO orbital energy (molecules)
Predict PBE band gap (MP dataset)
Predict OH adsorption energy (TinNet)
Predict band gap using the optB88vdW functional
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