Relax a crystal structure

file.cif→file.cif

1y

6.3k uses

Calculate energy above the convex hull

file.cif→file.html

1y

6.3k uses

Predict the Curie temperature of a material

file.cif→JSON

1y

6.0k uses

Calculate magnetic saturation and related properties

file.cif→JSON

1y

4.4k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

8mo

3.3k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

1y

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

1y

590 uses

Create a supercell from a material

file.cif→file.cif

1y

136 uses

Get basic structural information from a CIF file

file.cif→JSON

1y

122 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

4mo

79 uses

Predict total magnetic moment per cell

file.cif→JSON

4mo

63 uses

Predict energy above the convex hull

file.cif→JSON

4mo

58 uses

Predict formation energy per atom (MP dataset)

file.cif→JSON

4mo

40 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

4mo

31 uses

Relax a crystal structure and publish results

file.cif→post

11mo

30 uses

Predict superconducting critical temperature

file.cif→JSON

4mo

29 uses

Relax a crystal structure with animation

file.cif→file.mp4

11mo

27 uses

Create an interstitially doped structure

file.cif→file.cif

11mo

21 uses

Predict formation energy per atom (optB88vdW)

file.cif→JSON

4mo

17 uses

Calculate magnetic anisotropy energy

file.cif→JSON

7mo

14 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

4mo

13 uses

Predict Debye temperature for superconductor analysis

file.cif→JSON

4mo

11 uses

Predict electronic DOS at Fermi level

file.cif→JSON

4mo

10 uses

Predict total energy per atom (optB88vdW)

file.cif→JSON

4mo

7 uses

Predict band gap using the optB88vdW functional

file.cif→JSON

4mo

6 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

3mo

6 uses

Synthesis report from CIF file

file.cif→file.html

5mo

5 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

4mo

5 uses

Predict p-type Seebeck coefficient

file.cif→JSON

4mo

3 uses

Predict n-type Seebeck coefficient

file.cif→JSON

4mo

3 uses

Check phonon stability

file.cif→file.png

4mo

3 uses

Predict static dielectric function (εx)

file.cif→JSON

4mo

2 uses

Predict average electron effective mass

file.cif→JSON

4mo

1 use

Predict HOMO orbital energy (molecules)

file.cif→JSON

4mo

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

4mo

Predict COOH adsorption energy (AGRA)

file.cif→JSON

4mo

Predict Voigt bulk modulus

file.cif→JSON

4mo

Predict phonon density of states

file.cif→JSON

4mo

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

4mo

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

4mo

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

4mo

Predict exfoliation energy for layered materials

file.cif→JSON

4mo

Predict zero-point vibrational energy (molecules)

file.cif→JSON

4mo

Predict largest cavity diameter (MOFs)

file.cif→JSON

4mo

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

4mo

Predict maximum dielectric constant from DFPT

file.cif→JSON

4mo

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

4mo

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

4mo

Predict average hole effective mass

file.cif→JSON

4mo

Predict CHO adsorption energy (AGRA)

file.cif→JSON

4mo

Generate surface slabs

file.cif→file.zip

2mo

Predict spectroscopic limited maximum efficiency

file.cif→JSON

4mo

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

4mo

Predict optimal k-point length for DFT convergence

file.cif→JSON

4mo

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

4mo

Predict free energy at 298.15 K (molecules)

file.cif→JSON

4mo

Predict gravimetric surface area (MOFs)

file.cif→JSON

4mo

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

4mo

Predict internal energy at 0 K (molecules)

file.cif→JSON

4mo

Predict void fraction (MOFs)

file.cif→JSON

4mo

Predict electronic dielectric function (ε∞x)

file.cif→JSON

4mo

Generate point-defect candidates

file.cif→file.zip

3mo

Predict LUMO orbital energy (molecules)

file.cif→JSON

4mo

Predict PBE band gap (MP dataset)

file.cif→JSON

4mo

Predict work function

file.cif→JSON

4mo

Predict OH adsorption energy (TinNet)

file.cif→JSON

4mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

4mo

Predict OH adsorption energy (AGRA)

file.cif→JSON

4mo

Predict conduction band minimum

file.cif→JSON

4mo

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

4mo

Predict valence band maximum

file.cif→JSON

4mo

Predict volumetric surface area (MOFs)

file.cif→JSON

4mo

Predict isotropic polarizability (molecules)

file.cif→JSON

4mo

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

4mo

Predict maximum electric field gradient

file.cif→JSON

4mo

Predict pore limiting diameter (MOFs)

file.cif→JSON

4mo

Predict n-type thermoelectric power factor

file.cif→JSON

4mo

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

4mo

Predict CO adsorption energy (AGRA)

file.cif→JSON

4mo

Predict Voigt shear modulus

file.cif→JSON

4mo

data

Calcite CaCO3 - experimental structure - relaxed

Relax a crystal structure

Calculate energy above the convex hull

Predict the Curie temperature of a material

Calculate magnetic saturation and related properties

Calculate magnetic anisotropy energy (MAE)

Calculate the estimated raw material cost per kg

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

Predict total magnetic moment per cell

Predict energy above the convex hull

Predict formation energy per atom (MP dataset)

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure and publish results

Predict superconducting critical temperature

Relax a crystal structure with animation

Create an interstitially doped structure

Predict formation energy per atom (optB88vdW)

Calculate magnetic anisotropy energy

Predict Seebeck coefficient and band gap

Predict Debye temperature for superconductor analysis

Predict electronic DOS at Fermi level

Predict total energy per atom (optB88vdW)

Predict band gap using the optB88vdW functional

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Predict band gap using the TBmBJ functional

Predict p-type Seebeck coefficient

Predict n-type Seebeck coefficient

Check phonon stability

Predict static dielectric function (εx)

Predict average electron effective mass

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 maximum dielectric constant from DFPT

Predict nitrogen adsorption energy (TinNet)

Predict adsorption energy (OCP 2020, 100k subset)

Predict average hole effective mass

Predict CHO adsorption energy (AGRA)

Generate surface slabs

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 LUMO orbital energy (molecules)

Predict PBE band gap (MP dataset)

Predict work function

Predict OH adsorption energy (TinNet)

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)