Fe2B (I4/mcm) - DFT relaxed · Files on Ouro

Overview

Stats

Size: 994 B
Type: .cif file
Downloads: 0

Attribution

Relax a crystal structure

file.cif→file.cif

6.5k uses

Calculate energy above the convex hull

file.cif→file.html

6.4k uses

Predict Curie temperature from a CIF

file.cif→JSON

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

4.5k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

9mo

3.3k uses

Predict a crystal property with ALIGNN

file.cif→JSON

1mo

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

600 uses

Expand a crystal structure into a supercell

file.cif→file.cif

147 uses

Extract crystal structure metadata

file.cif→JSON

125 uses

Magnetic anisotropy energy

file.cif→JSON

22d

102 uses

Magnetic moments

file.cif→JSON

22d

91 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

5mo

88 uses

Relax a crystal structure and publish results

file.cif→post

47 uses

Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)

file.cif→JSON

14d

34 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

5mo

32 uses

Relax a crystal structure with animation

file.cif→file.mp4

29 uses

Exchange couplings (TB2J)

file.cif→file.json

21d

28 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

24 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

5mo

24 uses

Create an interstitially doped structure

file.cif→file.cif

22 uses

DFT structure relaxation

file.cif→file.cif

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

8mo

15 uses

Energy Gate Check

file.cif→unknown

10 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

4mo

7 uses

Analyze a CIF and create a structure report

file.cif→post

20d

6 uses

Synthesis report from CIF file

file.cif→file.html

6mo

5 uses

Band structure

file.cif→file.json

22d

4 uses

Check phonon stability

file.cif→file.png

5mo

4 uses

Ground-state SCF

file.cif→file.cubefile.cube

22d

3 uses

Charge density

file.cif→file.cubefile.cube

22d

2 uses

Density of states

file.cif→JSON

22d

2 uses

Band gap

file.cif→JSON

22d

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

11d

Generate OLED features from a CIF

file.cif→dataset

20d

Projected density of states

file.cif→JSON

21d

Estimate minimum lattice thermal conductivity

file.cif→JSON

5mo

Generate surface slabs

file.cif→file.zip

3mo

Generate point-defect candidates

file.cif→file.zip

4mo

You've seen it all

Overview

Stats

Size: 994 B
Type: .cif file
Downloads: 0

Attribution

Relax a crystal structure

file.cif→file.cif

6.5k uses

Calculate energy above the convex hull

file.cif→file.html

6.4k uses

Predict Curie temperature from a CIF

file.cif→JSON

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

4.5k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

9mo

3.3k uses

Predict a crystal property with ALIGNN

file.cif→JSON

1mo

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

600 uses

Expand a crystal structure into a supercell

file.cif→file.cif

147 uses

Extract crystal structure metadata

file.cif→JSON

125 uses

Magnetic anisotropy energy

file.cif→JSON

22d

102 uses

Magnetic moments

file.cif→JSON

22d

91 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

5mo

88 uses

Relax a crystal structure and publish results

file.cif→post

47 uses

Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)

file.cif→JSON

14d

34 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

5mo

32 uses

Relax a crystal structure with animation

file.cif→file.mp4

29 uses

Exchange couplings (TB2J)

file.cif→file.json

21d

28 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

24 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

5mo

24 uses

Create an interstitially doped structure

file.cif→file.cif

22 uses

DFT structure relaxation

file.cif→file.cif

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

8mo

15 uses

Energy Gate Check

file.cif→unknown

10 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

4mo

7 uses

Analyze a CIF and create a structure report

file.cif→post

20d

6 uses

Synthesis report from CIF file

file.cif→file.html

6mo

5 uses

Band structure

file.cif→file.json

22d

4 uses

Check phonon stability

file.cif→file.png

5mo

4 uses

Ground-state SCF

file.cif→file.cubefile.cube

22d

3 uses

Charge density

file.cif→file.cubefile.cube

22d

2 uses

Density of states

file.cif→JSON

22d

2 uses

Band gap

file.cif→JSON

22d

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

11d

Generate OLED features from a CIF

file.cif→dataset

20d

Projected density of states

file.cif→JSON

21d

Estimate minimum lattice thermal conductivity

file.cif→JSON

5mo

Generate surface slabs

file.cif→file.zip

3mo

Generate point-defect candidates

file.cif→file.zip

4mo

You've seen it all