9mo

FeNi (P4/mmm)

Generate a crystal structure with CrystaLLM

FeNi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

892 B

.cif file

Calculate energy above hull

file.cif→file.html

9mo

2.4k 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

9mo

1.5k uses

Calculate magnetic saturation and related properties

file.cif→JSON

10mo

765 uses

Calculate phonon dispersion and return band structure plot

file.cif→file.png

9mo

564 uses

Create a supercell from a material

file.cif→file.cif

11mo

123 uses

Get basic structural information from a CIF file

file.cif→JSON

10mo

119 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

18d

76 uses

Relax a crystal structure with animation

file.cif→file.mp4

8mo

22 uses

Create interstitially doped structure

file.cif→file.cif

8mo

21 uses

Get a detailed description of a crystal structure

file.cif→JSON

8mo

12 uses

Relax a crystal structure and create a post

file.cif→post

8mo

11 uses

Predict total magnetic moment per cell

file.cif→JSON

14d

10 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

18d

10 uses

Predict formation energy per atom (MP dataset)

file.cif→JSON

14d

10 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

18d

7 uses

Calculate magnetic anisotropy energy

file.cif→JSON

4mo

6 uses

Predict energy above the convex hull

file.cif→JSON

14d

6 uses

Synthesis report from CIF file

file.cif→file.html

2mo

5 uses

Predict superconducting critical temperature

file.cif→JSON

14d

4 uses

Check phonon stability

file.cif→file.png

18d

2 uses

Predict band gap using the TBmBJ functional

file.cif→JSON

14d

2 uses

Predict static dielectric function (εx)

file.cif→JSON

14d

1 use

Predict average electron effective mass

file.cif→JSON

14d

1 use

Predict electronic dielectric function (ε∞x)

file.cif→JSON

14d

Predict maximum dielectric constant from DFPT

file.cif→JSON

14d

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

14d

Predict Voigt bulk modulus

file.cif→JSON

14d

Predict Voigt shear modulus

file.cif→JSON

14d

Predict exfoliation energy for layered materials

file.cif→JSON

14d

Predict n-type Seebeck coefficient

file.cif→JSON

14d

Predict p-type Seebeck coefficient

file.cif→JSON

14d

Predict n-type thermoelectric power factor

file.cif→JSON

14d

Predict maximum electric field gradient

file.cif→JSON

14d

Predict electronic DOS at Fermi level

file.cif→JSON

14d

Predict Debye temperature for superconductor analysis

file.cif→JSON

14d

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

14d

Predict phonon density of states

file.cif→JSON

14d

Predict optimal k-point length for DFT convergence

file.cif→JSON

14d

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

14d

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

14d

Predict OH adsorption energy (TinNet)

file.cif→JSON

14d

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

14d

Predict OH adsorption energy (AGRA)

file.cif→JSON

14d

Predict CHO adsorption energy (AGRA)

file.cif→JSON

14d

Predict CO adsorption energy (AGRA)

file.cif→JSON

14d

Predict COOH adsorption energy (AGRA)

file.cif→JSON

14d

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

14d

Predict adsorption energy (OCP 2020, 100k subset)

file.cif→JSON

14d

Predict adsorption energy (OCP 2020, 10k subset)

file.cif→JSON

14d

Predict internal energy at 0 K (molecules)

file.cif→JSON

14d

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

14d

Predict isotropic polarizability (molecules)

file.cif→JSON

14d

Predict HOMO-LUMO gap (molecules)

file.cif→JSON

14d

Predict free energy at 298.15 K (molecules)

file.cif→JSON

14d

Predict HOMO orbital energy (molecules)

file.cif→JSON

14d

Predict LUMO orbital energy (molecules)

file.cif→JSON

14d

Predict zero-point vibrational energy (molecules)

file.cif→JSON

14d

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

14d

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

14d

Predict gravimetric surface area (MOFs)

file.cif→JSON

14d

Predict volumetric surface area (MOFs)

file.cif→JSON

14d

Predict pore limiting diameter (MOFs)

file.cif→JSON

14d

Predict largest cavity diameter (MOFs)

file.cif→JSON

14d

Predict void fraction (MOFs)

file.cif→JSON

14d

Estimate minimum lattice thermal conductivity

file.cif→JSON

18d

Predict PBE band gap (MP dataset)

file.cif→JSON

14d

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

14d

Predict spectroscopic limited maximum efficiency

file.cif→JSON

14d

Predict average hole effective mass

file.cif→JSON

14d

Predict conduction band minimum

file.cif→JSON

14d

Predict valence band maximum

file.cif→JSON

14d

Predict work function

file.cif→JSON

14d

Predict formation energy per atom (optB88vdW)

file.cif→JSON

14d

Predict total energy per atom (optB88vdW)

file.cif→JSON

14d

Predict band gap using the optB88vdW functional

file.cif→JSON

14d

No more results