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 the Curie temperature of a material

file.cif→JSON

1y

6.0k uses

Calculate magnetic saturation and related properties

file.cif→JSON

1y

4.4k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

8mo

3.3k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

1y

1.6k uses

Calculate phonon dispersion and band structure

file→file.png

1y

594 uses

Predict a crystal property with ALIGNN

file.cif→JSON

10d

141 uses

Create a supercell from a crystal structure

file.cif→file.cif

1y

140 uses

Get basic structural information from a CIF file

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

2d

11 uses

Magnetic anisotropy energy

file.cif→JSON

2d

7 uses

Simulate an X-ray diffraction pattern

file→file.xy

3mo

7 uses

Synthesis report from CIF file

file.cif→file.html

5mo

5 uses

Band structure

file.cif→JSON

2d

4 uses

Check phonon stability

file.cif→file.png

4mo

3 uses

Ground-state SCF

file.cif→JSON

2d

3 uses

Charge density

file.cif→JSON

2d

2 uses

Density of states

file.cif→JSON

2d

2 uses

Band gap

file.cif→JSON

2d

2 uses

Projected density of states

file.cif→JSON

1d

Generate surface slabs

file→file.zip

2mo

Generate point-defect candidates

file→file.zip

3mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

4mo

Exchange couplings (TB2J)

file.cif→JSON

1d

data

BiSBr chalcohalide (Pnma, SbSI-type)

Relax a crystal structure

Calculate energy above the convex hull

Predict the Curie temperature of a material

Calculate magnetic saturation and related properties

Calculate magnetic anisotropy energy (MAE)

Calculate the estimated raw material cost per kg

Calculate phonon dispersion and band structure

Predict a crystal property with ALIGNN

Create a supercell from a crystal structure

Get basic structural information from a CIF file

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

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 point-defect candidates

Estimate minimum lattice thermal conductivity

Exchange couplings (TB2J)

data

BiSBr chalcohalide (Pnma, SbSI-type)

Relax a crystal structure

Calculate energy above the convex hull

Predict the Curie temperature of a material

Calculate magnetic saturation and related properties

Calculate magnetic anisotropy energy (MAE)

Calculate the estimated raw material cost per kg

Calculate phonon dispersion and band structure

Predict a crystal property with ALIGNN

Create a supercell from a crystal structure

Get basic structural information from a CIF file

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

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 point-defect candidates

Estimate minimum lattice thermal conductivity

Exchange couplings (TB2J)

BiSBr chalcohalide (Pnma, SbSI-type) - relaxed

Quasi-1D chalcohalides under Orb v3: Pnma collapses across the board, and two "optimizations" go uphill