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XRD spectrum from CIF structure file using pymatgen (Cu Kα).
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Basé sur la classification professionnelle SOC
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| name | xrd-spectra-simulation |
| description | XRD spectrum from CIF structure file using pymatgen (Cu Kα). |
Use this skill when the user provides a .cif structure file and wants:
/tmp/chemclaw/xrd_spectrum.png — XRD pattern plotconda create -n spec python=3.12 -y
conda activate spec
cd xrd-spectra-simulation
pip install -r requirements.txt
python xrd_spectra_simulation.py example/1100157.cif
example/1100157.cif 可直接测试。cd xrd-spectra-simulation
python xrd_spectra_simulation.py example/1100157.cif
python xrd_spectra_simulation.py path/to/structure.cif --output /tmp/chemclaw/my_xrd.png
cd xrd-spectra-simulation
python xrd_spectra_simulation.py structure.cif --wavelength MoKa
requirements.txt)