Relax a crystal structure

file.cif→file.cif

1y

6.5k uses

Calculate energy above the convex hull

file.cif→file.html

1y

6.4k uses

Predict Curie temperature from a CIF

file.cif→JSON

1y

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

1y

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

1y

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

1y

600 uses

Expand a crystal structure into a supercell

file.cif→file.cif

1y

147 uses

Extract crystal structure metadata

file.cif→JSON

1y

125 uses

Magnetic anisotropy energy

file.cif→JSON

24d

102 uses

Magnetic moments

file.cif→JSON

24d

91 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

5mo

88 uses

Relax a crystal structure and publish results

file.cif→post

1y

47 uses

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

file.cif→JSON

16d

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

1y

29 uses

Exchange couplings (TB2J)

file.cif→file.json

23d

28 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

6d

24 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

5mo

24 uses

Create an interstitially doped structure

file.cif→file.cif

1y

22 uses

DFT structure relaxation

file.cif→file.cif

3d

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

8mo

15 uses

Energy Gate Check

file.cif→unknown

8d

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

21d

6 uses

Synthesis report from CIF file

file.cif→file.html

6mo

5 uses

Band structure

file.cif→file.json

24d

4 uses

Check phonon stability

file.cif→file.png

5mo

4 uses

Ground-state SCF

file.cif→file.cubefile.cube

24d

3 uses

Charge density

file.cif→file.cubefile.cube

24d

2 uses

Density of states

file.cif→JSON

24d

2 uses

Band gap

file.cif→JSON

24d

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

12d

Generate OLED features from a CIF

file.cif→dataset

21d

Projected density of states

file.cif→JSON

23d

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

Fe16N2 (α''-Fe16N2, I4/mmm) benchmark CIF

data

data

Fe16N2 (α''-Fe16N2, I4/mmm) benchmark CIF

Overview

Attribution

Relax a crystal structure

Calculate energy above the convex hull

Predict Curie temperature from a CIF

Estimate magnetic moments and Ms from a CIF

Calculate magnetic anisotropy energy (MAE)

Predict a crystal property with ALIGNN

Estimate raw material cost per kg

Calculate phonon dispersion and band structure

Expand a crystal structure into a supercell

Extract crystal structure metadata

Magnetic anisotropy energy

Magnetic moments

Estimate ZT and key thermoelectric properties

Relax a crystal structure and publish results

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

Exchange couplings (TB2J)

Crystal-Likeness Score (synthesizability) from CIF

Predict Seebeck coefficient and band gap

Create an interstitially doped structure

DFT structure relaxation

Calculate magnetic anisotropy energy

Energy Gate Check

Simulate an X-ray diffraction pattern

Analyze a CIF and create a structure report

Synthesis report from CIF file

Band structure

Check phonon stability

Ground-state SCF

Charge density

Density of states

Band gap

Check whether a CIF is a valid crystal structure

Generate OLED features from a CIF

Projected density of states

Estimate minimum lattice thermal conductivity

Generate surface slabs

Generate point-defect candidates

Stats

Connections

Derived assets

Included in datasets

Linked from

Available for this file

Recent runs