8mo

FeCoCr (P3m1) 4

Generate a crystal structure with CrystaLLM

FeCoCr (space group: P3m1 #156, crystal system: trigonal, point group: 3m)

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.cif file

Get basic structural information from a CIF file

file.cif→JSON

9mo

Calculate phonon dispersion and return band structure plot

file.cif→file.png

9mo

Calculate the estimated raw material cost per kg

file.cif→JSON

8mo

Relax a crystal structure with animation

file.cif→file.mp4

8mo

Predict static dielectric function (εx)

file.cif→JSON

3d

Relax a crystal structure and create a post

file.cif→post

7mo

Get a detailed description of a crystal structure

file.cif→JSON

8mo

Relax a crystal structure

file.cif→file.cif

9mo

Calculate magnetic anisotropy energy

file.cif→JSON

3mo

Predict electronic dielectric function (ε∞x)

file.cif→JSON

3d

Predict maximum dielectric constant from DFPT

file.cif→JSON

3d

Predict maximum piezoelectric strain coefficient dij

file.cif→JSON

3d

Predict Voigt bulk modulus

file.cif→JSON

3d

Predict Voigt shear modulus

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3d

Predict exfoliation energy for layered materials

file.cif→JSON

3d

Predict n-type Seebeck coefficient

file.cif→JSON

3d

Predict p-type Seebeck coefficient

file.cif→JSON

3d

Predict n-type thermoelectric power factor

file.cif→JSON

3d

Predict total magnetic moment per cell

file.cif→JSON

3d

Predict maximum electric field gradient

file.cif→JSON

3d

Predict superconducting critical temperature

file.cif→JSON

3d

Predict electronic DOS at Fermi level

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3d

Predict Debye temperature for superconductor analysis

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3d

Predict Eliashberg spectral function α²F(ω)

file.cif→JSON

3d

Predict phonon density of states

file.cif→JSON

3d

Predict optimal k-point length for DFT convergence

file.cif→JSON

3d

Predict oxygen adsorption energy (TinNet)

file.cif→JSON

3d

Predict nitrogen adsorption energy (TinNet)

file.cif→JSON

3d

Predict OH adsorption energy (TinNet)

file.cif→JSON

3d

Predict oxygen adsorption energy (AGRA)

file.cif→JSON

3d

Predict OH adsorption energy (AGRA)

file.cif→JSON

3d

Predict CHO adsorption energy (AGRA)

file.cif→JSON

3d

Predict CO adsorption energy (AGRA)

file.cif→JSON

3d

Predict COOH adsorption energy (AGRA)

file.cif→JSON

3d

Predict adsorption energy (OCP 2020 full)

file.cif→JSON

3d

Predict adsorption energy (OCP 2020, 100k subset)

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3d

Predict adsorption energy (OCP 2020, 10k subset)

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3d

Predict internal energy at 0 K (molecules)

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3d

Predict internal energy at 298.15 K (molecules)

file.cif→JSON

3d

Predict isotropic polarizability (molecules)

file.cif→JSON

3d

Predict HOMO-LUMO gap (molecules)

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3d

Predict free energy at 298.15 K (molecules)

file.cif→JSON

3d

Predict HOMO orbital energy (molecules)

file.cif→JSON

3d

Predict LUMO orbital energy (molecules)

file.cif→JSON

3d

Predict zero-point vibrational energy (molecules)

file.cif→JSON

3d

Predict CO₂ adsorption at 5 pressures (MOFs)

file.cif→JSON

3d

Predict maximum CO₂ adsorption capacity (MOFs)

file.cif→JSON

3d

Predict gravimetric surface area (MOFs)

file.cif→JSON

3d

Predict volumetric surface area (MOFs)

file.cif→JSON

3d

Predict pore limiting diameter (MOFs)

file.cif→JSON

3d

Predict largest cavity diameter (MOFs)

file.cif→JSON

3d

Predict void fraction (MOFs)

file.cif→JSON

3d

Synthesis report from CIF file

file.cif→file.html

2mo

Create interstitially doped structure

file.cif→file.cif

8mo

Predict the Curie temperature of a material

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11mo

Calculate magnetic saturation and related properties

file.cif→JSON

9mo

Calculate energy above hull

file.cif→file.html

9mo

Create a supercell from a material

file.cif→file.cif

11mo

Estimate ZT and key thermoelectric properties

file.cif→JSON

7d

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

7d

Predict Seebeck coefficient and band gap

file.cif→JSON

7d

Estimate minimum lattice thermal conductivity

file.cif→JSON

7d

Check phonon stability

file.cif→file.png

7d

Predict band gap using the TBmBJ functional

file.cif→JSON

3d

Predict PBE band gap (MP dataset)

file.cif→JSON

3d

Predict spin-orbit spillage (topological indicator)

file.cif→JSON

3d

Predict spectroscopic limited maximum efficiency

file.cif→JSON

3d

Predict average electron effective mass

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3d

Predict average hole effective mass

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3d

Predict conduction band minimum

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3d

Predict valence band maximum

file.cif→JSON

3d

Predict work function

file.cif→JSON

3d

Predict formation energy per atom (optB88vdW)

file.cif→JSON

3d

Predict total energy per atom (optB88vdW)

file.cif→JSON

3d

Predict energy above the convex hull

file.cif→JSON

3d

Predict formation energy per atom (MP dataset)

file.cif→JSON

3d

Predict band gap using the optB88vdW functional

file.cif→JSON

3d

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FeCoCr (P3m1) 4 · Files on Ouro