Calculate energy above the convex hull

file.cif→file.html

9mo

2.5k uses

Predict the Curie temperature of a material

file.cif→JSON

1y

2.3k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

9mo

1.6k uses

Relax a crystal structure

file.cif→file.cif

10mo

1.6k uses

Calculate magnetic saturation and related properties

file.cif→JSON

10mo

774 uses

Calculate phonon dispersion and band structure

file.cif→file.png

9mo

564 uses

Create a supercell from a material

file.cif→file.cif

11mo

127 uses

Get basic structural information from a CIF file

file.cif→JSON

10mo

119 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

23d

76 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

23d

25 uses

Relax a crystal structure with animation

file.cif→file.mp4

8mo

22 uses

Create an interstitially doped structure

file.cif→file.cif

8mo

21 uses

Predict energy above the convex hull

file.cif→JSON

19d

15 uses

Relax a crystal structure and publish results

file.cif→post

8mo

14 uses

Get a detailed description of a crystal structure

file.cif→JSON

8mo

12 uses

Predict formation energy per atom (MP dataset)

file.cif→JSON

19d

11 uses

Predict total magnetic moment per cell

file.cif→JSON

19d

10 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

23d

10 uses

Calculate magnetic anisotropy energy

file.cif→JSON

4mo

6 uses

Synthesis report from CIF file

file.cif→file.html

2mo

5 uses

Predict superconducting critical temperature

file.cif→JSON

19d

4 uses

Check phonon stability

file.cif→file.png

23d

2 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

19d

2 uses

Predict static dielectric function (εx)

file.cif→JSON

19d

1 use

Predict average electron effective mass

file.cif→JSON

19d

1 use

Simulate an X-ray diffraction pattern

file.cif→file.html

1h

1 use

Predict electronic dielectric function (ε∞x)

file.cif→JSON

19d

Predict maximum dielectric constant from DFPT

file.cif→JSON

19d

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

19d

Predict Voigt bulk modulus

file.cif→JSON

19d

Predict Voigt shear modulus

file.cif→JSON

19d

Predict exfoliation energy for layered materials

file.cif→JSON

19d

Predict n-type Seebeck coefficient

file.cif→JSON

19d

Predict p-type Seebeck coefficient

file.cif→JSON

19d

Predict n-type thermoelectric power factor

file.cif→JSON

19d

Predict maximum electric field gradient

file.cif→JSON

19d

Predict electronic DOS at Fermi level

file.cif→JSON

19d

Predict Debye temperature for superconductor analysis

file.cif→JSON

19d

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

19d

Predict phonon density of states

file.cif→JSON

19d

Predict optimal k-point length for DFT convergence

file.cif→JSON

19d

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

19d

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

19d

Predict OH adsorption energy (TinNet)

file.cif→JSON

19d

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

19d

Predict OH adsorption energy (AGRA)

file.cif→JSON

19d

Predict CHO adsorption energy (AGRA)

file.cif→JSON

19d

Predict CO adsorption energy (AGRA)

file.cif→JSON

19d

Predict COOH adsorption energy (AGRA)

file.cif→JSON

19d

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

19d

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

19d

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

19d

Predict internal energy at 0 K (molecules)

file.cif→JSON

19d

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

19d

Predict isotropic polarizability (molecules)

file.cif→JSON

19d

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

19d

Predict free energy at 298.15 K (molecules)

file.cif→JSON

19d

Predict HOMO orbital energy (molecules)

file.cif→JSON

19d

Predict LUMO orbital energy (molecules)

file.cif→JSON

19d

Predict zero-point vibrational energy (molecules)

file.cif→JSON

19d

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

19d

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

19d

Predict gravimetric surface area (MOFs)

file.cif→JSON

19d

Predict volumetric surface area (MOFs)

file.cif→JSON

19d

Predict pore limiting diameter (MOFs)

file.cif→JSON

19d

Predict largest cavity diameter (MOFs)

file.cif→JSON

19d

Predict void fraction (MOFs)

file.cif→JSON

19d

Estimate minimum lattice thermal conductivity

file.cif→JSON

23d

Predict PBE band gap (MP dataset)

file.cif→JSON

19d

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

19d

Predict spectroscopic limited maximum efficiency

file.cif→JSON

19d

Predict average hole effective mass

file.cif→JSON

19d

Predict conduction band minimum

file.cif→JSON

19d

Predict valence band maximum

file.cif→JSON

19d

Predict work function

file.cif→JSON

19d

Predict formation energy per atom (optB88vdW)

file.cif→JSON

19d

Predict total energy per atom (optB88vdW)

file.cif→JSON

19d

Predict band gap using the optB88vdW functional

file.cif→JSON

19d

Generate point-defect candidates

file.cif→file.zip

1h

data

data

Sm4ZrFe48Co12 (SmZrFe11Co3, 16 sites) — GPSK-05 1 - relaxed

Calculate energy above the convex hull

Predict the Curie temperature of a material

Calculate the estimated raw material cost per kg

Relax a crystal structure

Calculate magnetic saturation and related properties

Calculate phonon dispersion and band structure

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 energy above the convex hull

Relax a crystal structure and publish results

Get a detailed description of a crystal structure

Predict formation energy per atom (MP dataset)

Predict total magnetic moment per cell

Predict Seebeck coefficient and band gap

Calculate magnetic anisotropy energy

Synthesis report from CIF file

Predict superconducting critical temperature

Check phonon stability

Predict band gap using the TBmBJ functional

Predict static dielectric function (εx)

Predict average electron effective mass

Simulate an X-ray diffraction pattern

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

Predict formation energy per atom (optB88vdW)

Predict total energy per atom (optB88vdW)