Relax a crystal structure

file.cif→file.cif

Jun 26

6.7k uses

Calculate energy above the convex hull

file.cif→file.html

Jun 30

6.5k uses

Predict Curie temperature from a CIF

file.cif→JSON

Apr 13

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

Jun 17

4.6k uses

Predict a crystal property with ALIGNN

file.cif→JSON

Jul 4

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

Jul 22

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

Jul 3

617 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

148 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

137 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Magnetic moments

file.cif→JSON

Jul 12

92 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

Mar 16

91 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

67 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

39 uses

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

file.cif→JSON

Jul 20

35 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

Mar 16

32 uses

Relax a crystal structure with animation

file.cif→file.mp4

Jul 30

30 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

27 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

26 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

25 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

Structure sanity card for a CIF

file.cif→JSON

Aug 8

21 uses

Energy Gate Check

file.cif→unknown

Jul 27

10 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

7 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Synthesis report from CIF file

file.cif→file.html

Feb 3

5 uses

Band structure

file.cif→file.json

Jul 12

4 uses

Check phonon stability

file.cif→file.png

Mar 16

4 uses

Charge density

file.cif→file.cubefile.cube

Jul 12

2 uses

Density of states

file.cif→JSON

Jul 12

2 uses

Band gap

file.cif→JSON

Jul 12

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

Jul 23

1 use

Generate OLED features from a CIF

file.cif→dataset

Jul 15

Projected density of states

file.cif→JSON

Jul 13

Estimate minimum lattice thermal conductivity

file.cif→JSON

Mar 16

Generate surface slabs

file.cif→file.zip

May 4

Generate point-defect candidates

file.cif→file.zip

Apr 8

Data

Fe2P-type ordered approximant (Ghorai et al. 2025 alloy, collapsed occupancies)

Overview

Data

Fe2P-type ordered approximant (Ghorai et al. 2025 alloy, collapsed occupancies)

Overview

Attribution

Connections

Linked from

Available for this file

Recent runs

Relax a crystal structure

Calculate energy above the convex hull

Predict Curie temperature from a CIF

Estimate magnetic moments and Ms from a CIF

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

Magnetic anisotropy energy

Extract crystal structure metadata

Magnetic moments

Estimate ZT and key thermoelectric properties

Exchange couplings (TB2J)

Relax a crystal structure and publish results

Ground-state SCF

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

Predict Seebeck coefficient and band gap

Crystal-Likeness Score (synthesizability) from CIF

DFT structure relaxation

Create an interstitially doped structure

Structure sanity card for a CIF

Energy Gate Check

Analyze a CIF and create a structure report

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Band structure

Check phonon stability

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

Attribution

Stats

Relax a crystal structure

Calculate energy above the convex hull

Predict Curie temperature from a CIF

Estimate magnetic moments and Ms from a CIF

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

Magnetic anisotropy energy

Extract crystal structure metadata

Magnetic moments

Estimate ZT and key thermoelectric properties

Exchange couplings (TB2J)

Relax a crystal structure and publish results

Ground-state SCF

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

Predict Seebeck coefficient and band gap

Crystal-Likeness Score (synthesizability) from CIF

DFT structure relaxation

Create an interstitially doped structure

Structure sanity card for a CIF

Energy Gate Check

Analyze a CIF and create a structure report

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Band structure

Check phonon stability