Relax a crystal structure

file.cif→file.cif

Jun 26

6.6k uses

Calculate energy above the convex hull

file.cif→file.html

Jun 30

6.4k 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

4.5k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

Nov 5

3.3k 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

609 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

147 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

102 uses

Magnetic moments

file.cif→JSON

Jul 12

92 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

Mar 16

88 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

37 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

29 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

25 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

24 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

Dec 15

15 uses

Energy Gate Check

file.cif→unknown

Jul 27

10 uses

Structure sanity card for a CIF

file.cif→JSON

Aug 8

7 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

6 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

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

3 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

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

Nd2Fe14B CIF (P1 explicit, 68 atoms)

Overview

Data

Nd2Fe14B CIF (P1 explicit, 68 atoms)

Overview

Attribution

Connections

Derived assets

Included in datasets

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

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

Exchange couplings (TB2J)

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

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

Structure sanity card for a CIF

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

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

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

Exchange couplings (TB2J)

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

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure with animation

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

Structure sanity card for a CIF