3.7 KB

.cif file

Relax a crystal structure

file→file.cif

1y

6.5k uses

Calculate energy above the convex hull

file→file.html

1y

6.4k 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→file.png

1y

594 uses

Create a supercell from a material

file.cif→file.cif

1y

138 uses

Get basic structural information from a CIF file

file.cif→JSON

1y

122 uses

Predict a crystal property with ALIGNN

file.cif→JSON

8d

110 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

4mo

88 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

4mo

32 uses

Relax a crystal structure and publish results

file→post

11mo

31 uses

Relax a crystal structure with animation

file→file.mp4

1y

27 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

4mo

24 uses

Create an interstitially doped structure

file→file.cif

1y

22 uses

Calculate magnetic anisotropy energy

file.cif→JSON

7mo

14 uses

Simulate an X-ray diffraction pattern

file→file.xy

3mo

6 uses

Synthesis report from CIF file

file.cif→file.html

5mo

5 uses

Check phonon stability

file.cif→file.png

4mo

3 uses

Generate surface slabs

file→file.zip

2mo

Generate point-defect candidates

file→file.zip

3mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

4mo

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data

MOF-5 Zn4O framework (Fm-3m, 40 atoms)

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

Predict a crystal property with ALIGNN

Estimate ZT and key thermoelectric properties

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure and publish results

Relax a crystal structure with animation

Predict Seebeck coefficient and band gap

Create an interstitially doped structure

Calculate magnetic anisotropy energy

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Check phonon stability

Generate surface slabs

Generate point-defect candidates

Estimate minimum lattice thermal conductivity

data

MOF-5 Zn4O framework (Fm-3m, 40 atoms)

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

Predict a crystal property with ALIGNN

Estimate ZT and key thermoelectric properties

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure and publish results

Relax a crystal structure with animation

Predict Seebeck coefficient and band gap

Create an interstitially doped structure

Calculate magnetic anisotropy energy

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Check phonon stability

Generate surface slabs

Generate point-defect candidates

Estimate minimum lattice thermal conductivity

MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed 1

MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed

MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers