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 Curie temperature from a CIF

file.cif→JSON

1y

6.0k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

1y

4.4k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

9mo

3.3k uses

Predict a crystal property with ALIGNN

file.cif→JSON

15d

1.9k uses

Estimate raw material cost per kg

file.cif→JSON

1y

1.6k uses

Calculate phonon dispersion and band structure

file→file.png

1y

598 uses

Expand a crystal structure into a supercell

file.cif→file.cif

1y

140 uses

Extract crystal structure metadata

file.cif→JSON

1y

122 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

28 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

Magnetic moments

file.cif→JSON

7d

12 uses

Magnetic anisotropy energy

file.cif→JSON

7d

7 uses

Simulate an X-ray diffraction pattern

file→file.xy

3mo

7 uses

Analyze a CIF and create a structure report

file.cif→post

4d

6 uses

Synthesis report from CIF file

file.cif→file.html

6mo

5 uses

Band structure

file.cif→JSON

7d

4 uses

Check phonon stability

file.cif→file.png

4mo

4 uses

Ground-state SCF

file.cif→JSON

7d

3 uses

Charge density

file.cif→JSON

7d

2 uses

Density of states

file.cif→JSON

7d

2 uses

Band gap

file.cif→JSON

7d

2 uses

Projected density of states

file.cif→JSON

6d

Generate surface slabs

file→file.zip

3mo

Generate OLED features from a CIF

file.cif→dataset

4d

Generate point-defect candidates

file→file.zip

3mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

4mo

Exchange couplings (TB2J)

file.cif→JSON

6d

data

MnBi (benchmark)

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

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

Magnetic moments

Magnetic anisotropy energy

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

Projected density of states

Generate surface slabs

Generate OLED features from a CIF

Generate point-defect candidates

Estimate minimum lattice thermal conductivity

Exchange couplings (TB2J)

MnBi (benchmark) - relaxed 1

MnBi phase diagram 2

MnBi (benchmark) - relaxed

CIF calculated properties

MnBi through four ML models: ALIGNN says it shouldn't exist, but both interatomic potentials hold the symmetry

Ouro DFT on known magnets: Ms and MAE vs experiment