Calculate phonon dispersion and return band structure plot
file.cif→file.png
8mo
Calculate the estimated raw material cost per kg
file.cif→JSON
8mo
Relax a crystal structure with animation
file.cif→file.mp4
7mo
Analyze Structure
file→JSON
8mo
Relax a crystal structure and create a post
file.cif→post
7mo
Get a detailed description of a crystal structure
file.cif→JSON
7mo
Relax a crystal structure
file.cif→file.cif
8mo
Calculate magnetic anisotropy energy
file.cif→JSON
3mo
Synthesis report from CIF file
file.cif→file.html
1mo
Create interstitially doped structure
file.cif→file.cif
7mo
Predict the Curie temperature of a material
file.cif→JSON
11mo
Calculate magnetic saturation and related properties
file.cif→JSON
9mo
Calculate energy above hull
file.cif→file.html
8mo
Calculate IR Spectrum
file→JSON
8mo
Create a supercell from a material
file.cif→file.cif
10mo
Calculate Thermochemistry
file→JSON
8mo
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.cif file
Experimentally designed crystal asking for composition, space group, lattice params, and wyckoff positions from an LLM (Gemini 2.5 Pro here, thinking turned on)