Calculate energy above the convex hull

file.cif→file.html

10mo

2.5k uses

Predict the Curie temperature of a material

file.cif→JSON

1y

2.3k uses

Relax a crystal structure

file.cif→file.cif

11mo

1.7k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

10mo

1.6k uses

Calculate magnetic saturation and related properties

file.cif→JSON

11mo

790 uses

Calculate phonon dispersion and band structure

file.cif→file.png

10mo

568 uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

6mo

139 uses

Create a supercell from a material

file.cif→file.cif

1y

135 uses

Get basic structural information from a CIF file

file.cif→JSON

11mo

121 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

2mo

76 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

2mo

31 uses

Relax a crystal structure with animation

file.cif→file.mp4

9mo

27 uses

Create an interstitially doped structure

file.cif→file.cif

9mo

21 uses

Predict total magnetic moment per cell

file.cif→JSON

2mo

20 uses

Predict energy above the convex hull

file.cif→JSON

2mo

20 uses

Relax a crystal structure and publish results

file.cif→post

9mo

19 uses

Predict superconducting critical temperature

file.cif→JSON

2mo

17 uses

Predict formation energy per atom (MP dataset)

file.cif→JSON

2mo

16 uses

Calculate magnetic anisotropy energy

file.cif→JSON

5mo

14 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

2mo

10 uses

Predict formation energy per atom (optB88vdW)

file.cif→JSON

2mo

8 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

1mo

6 uses

Synthesis report from CIF file

file.cif→file.html

3mo

5 uses

Check phonon stability

file.cif→file.png

2mo

3 uses

Predict static dielectric function (εx)

file.cif→JSON

2mo

2 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

2mo

2 uses

Predict average electron effective mass

file.cif→JSON

2mo

1 use

Predict total energy per atom (optB88vdW)

file.cif→JSON

2mo

1 use

Predict electronic dielectric function (ε∞x)

file.cif→JSON

2mo

Predict maximum dielectric constant from DFPT

file.cif→JSON

2mo

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

2mo

Predict Voigt bulk modulus

file.cif→JSON

2mo

Predict Voigt shear modulus

file.cif→JSON

2mo

Predict exfoliation energy for layered materials

file.cif→JSON

2mo

Predict n-type Seebeck coefficient

file.cif→JSON

2mo

Predict p-type Seebeck coefficient

file.cif→JSON

2mo

Predict n-type thermoelectric power factor

file.cif→JSON

2mo

Predict maximum electric field gradient

file.cif→JSON

2mo

Predict electronic DOS at Fermi level

file.cif→JSON

2mo

Predict Debye temperature for superconductor analysis

file.cif→JSON

2mo

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

2mo

Predict phonon density of states

file.cif→JSON

2mo

Predict optimal k-point length for DFT convergence

file.cif→JSON

2mo

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

2mo

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

2mo

Predict OH adsorption energy (TinNet)

file.cif→JSON

2mo

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

2mo

Predict OH adsorption energy (AGRA)

file.cif→JSON

2mo

Predict CHO adsorption energy (AGRA)

file.cif→JSON

2mo

Predict CO adsorption energy (AGRA)

file.cif→JSON

2mo

Predict COOH adsorption energy (AGRA)

file.cif→JSON

2mo

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

2mo

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

2mo

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

2mo

Predict internal energy at 0 K (molecules)

file.cif→JSON

2mo

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

2mo

Predict isotropic polarizability (molecules)

file.cif→JSON

2mo

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

2mo

Predict free energy at 298.15 K (molecules)

file.cif→JSON

2mo

Predict HOMO orbital energy (molecules)

file.cif→JSON

2mo

Predict LUMO orbital energy (molecules)

file.cif→JSON

2mo

Predict zero-point vibrational energy (molecules)

file.cif→JSON

2mo

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

2mo

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

2mo

Predict gravimetric surface area (MOFs)

file.cif→JSON

2mo

Predict volumetric surface area (MOFs)

file.cif→JSON

2mo

Predict pore limiting diameter (MOFs)

file.cif→JSON

2mo

Predict largest cavity diameter (MOFs)

file.cif→JSON

2mo

Predict void fraction (MOFs)

file.cif→JSON

2mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

2mo

Predict PBE band gap (MP dataset)

file.cif→JSON

2mo

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

2mo

Predict spectroscopic limited maximum efficiency

file.cif→JSON

2mo

Predict average hole effective mass

file.cif→JSON

2mo

Predict conduction band minimum

file.cif→JSON

2mo

Predict valence band maximum

file.cif→JSON

2mo

Predict work function

file.cif→JSON

2mo

Predict band gap using the optB88vdW functional

file.cif→JSON

2mo

Generate surface slabs

file.cif→file.zip

4d

Generate point-defect candidates

file.cif→file.zip

1mo

data

data

TiCo₂ C14 Laves — reference ICSR CIF (P6₃/mmc, c/a=1.632)

Calculate energy above the convex hull

Predict the Curie temperature of a material

Relax a crystal structure

Calculate the estimated raw material cost per kg

Calculate magnetic saturation and related properties

Calculate phonon dispersion and band structure

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

Create an interstitially doped structure

Predict total magnetic moment per cell

Predict energy above the convex hull

Relax a crystal structure and publish results

Predict superconducting critical temperature

Predict formation energy per atom (MP dataset)

Calculate magnetic anisotropy energy

Predict Seebeck coefficient and band gap

Predict formation energy per atom (optB88vdW)

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Check phonon stability

Predict static dielectric function (εx)

Predict band gap using the TBmBJ functional

Predict average electron effective mass

Predict total energy per atom (optB88vdW)

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 work function