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

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

776 uses

Calculate phonon dispersion and band structure

file.cif→file.png

10mo

564 uses

Create a supercell from a material

file.cif→file.cif

1y

128 uses

Get basic structural information from a CIF file

file.cif→JSON

10mo

119 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

1mo

76 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

1mo

31 uses

Relax a crystal structure with animation

file.cif→file.mp4

9mo

24 uses

Create an interstitially doped structure

file.cif→file.cif

9mo

21 uses

Predict total magnetic moment per cell

file.cif→JSON

28d

16 uses

Predict energy above the convex hull

file.cif→JSON

28d

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

28d

11 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

1mo

10 uses

Calculate magnetic anisotropy energy

file.cif→JSON

4mo

8 uses

Synthesis report from CIF file

file.cif→file.html

2mo

5 uses

Predict superconducting critical temperature

file.cif→JSON

28d

4 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

28d

2 uses

Check phonon stability

file.cif→file.png

1mo

2 uses

Predict average electron effective mass

file.cif→JSON

28d

1 use

Predict static dielectric function (εx)

file.cif→JSON

28d

1 use

Simulate an X-ray diffraction pattern

file.cif→file.html

9d

1 use

Predict HOMO orbital energy (molecules)

file.cif→JSON

28d

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

28d

Predict COOH adsorption energy (AGRA)

file.cif→JSON

28d

Predict Voigt bulk modulus

file.cif→JSON

28d

Predict phonon density of states

file.cif→JSON

28d

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

28d

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

28d

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

28d

Predict exfoliation energy for layered materials

file.cif→JSON

28d

Predict zero-point vibrational energy (molecules)

file.cif→JSON

28d

Predict largest cavity diameter (MOFs)

file.cif→JSON

28d

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

28d

Predict electronic DOS at Fermi level

file.cif→JSON

28d

Predict maximum dielectric constant from DFPT

file.cif→JSON

28d

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

28d

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

28d

Predict p-type Seebeck coefficient

file.cif→JSON

28d

Predict average hole effective mass

file.cif→JSON

28d

Predict n-type Seebeck coefficient

file.cif→JSON

28d

Predict CHO adsorption energy (AGRA)

file.cif→JSON

28d

Predict spectroscopic limited maximum efficiency

file.cif→JSON

28d

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

28d

Predict optimal k-point length for DFT convergence

file.cif→JSON

28d

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

28d

Predict free energy at 298.15 K (molecules)

file.cif→JSON

28d

Predict gravimetric surface area (MOFs)

file.cif→JSON

28d

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

28d

Predict internal energy at 0 K (molecules)

file.cif→JSON

28d

Predict void fraction (MOFs)

file.cif→JSON

28d

Predict electronic dielectric function (ε∞x)

file.cif→JSON

28d

Generate point-defect candidates

file.cif→file.zip

9d

Predict Debye temperature for superconductor analysis

file.cif→JSON

28d

Predict LUMO orbital energy (molecules)

file.cif→JSON

28d

Predict formation energy per atom (optB88vdW)

file.cif→JSON

28d

Predict PBE band gap (MP dataset)

file.cif→JSON

28d

Predict work function

file.cif→JSON

28d

Predict OH adsorption energy (TinNet)

file.cif→JSON

28d

Predict band gap using the optB88vdW functional

file.cif→JSON

28d

Estimate minimum lattice thermal conductivity

file.cif→JSON

1mo

Predict OH adsorption energy (AGRA)

file.cif→JSON

28d

Predict conduction band minimum

file.cif→JSON

28d

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

28d

Predict valence band maximum

file.cif→JSON

28d

Predict volumetric surface area (MOFs)

file.cif→JSON

28d

Predict isotropic polarizability (molecules)

file.cif→JSON

28d

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

28d

Predict maximum electric field gradient

file.cif→JSON

28d

Predict pore limiting diameter (MOFs)

file.cif→JSON

28d

Predict n-type thermoelectric power factor

file.cif→JSON

28d

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

28d

Predict CO adsorption energy (AGRA)

file.cif→JSON

28d

Predict Voigt shear modulus

file.cif→JSON

28d

Predict total energy per atom (optB88vdW)

file.cif→JSON

28d

data

data

Mn2AlB2 ICSD-anchored CIF

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 total magnetic moment per cell

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 Seebeck coefficient and band gap

Calculate magnetic anisotropy energy

Synthesis report from CIF file

Predict superconducting critical temperature

Predict band gap using the TBmBJ functional

Check phonon stability

Predict average electron effective mass

Predict static dielectric function (εx)

Simulate an X-ray diffraction pattern

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

Predict Debye temperature for superconductor analysis

Predict LUMO orbital energy (molecules)

Predict formation energy per atom (optB88vdW)

Predict PBE band gap (MP dataset)

Predict work function

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)