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Predict material properties of crystal structures with CGCNN models.
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Basé sur la classification professionnelle SOC
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| name | cgcnn-predictor |
| description | Predict material properties of crystal structures with CGCNN models. |
| metadata | {"tools":[],"dependent_skills":[]} |
Use this skill to predict crystal properties with a local CGCNN setup, including regression targets such as formation energy, band gap, Fermi energy, or elastic properties, as well as classification tasks such as metal versus semiconductor.
If the help command runs without import errors, the environment is ready.
Prepare the dataset directory as:
dataset_dir/
├── id_prop.csv
├── atom_init.json
├── id0.cif
├── id1.cif
├── ...
Requirements:
id_prop.csv must have two columns: crystal ID and target value.cif suffixatom_init.json should usually be copied from data/sample-regression/atom_init.json under CGCNN_ROOTThis dataset layout is required by the upstream CGCNN prediction workflow.
Common checkpoints in pre-trained/ include:
formation-energy-per-atom.pth.tar: formation energy, unit eV/atomfinal-energy-per-atom.pth.tar: absolute energy, unit eV/atomband-gap.pth.tar: band gap, unit eVefermi.pth.tar: Fermi energy, unit eV/atombulk-moduli.pth.tar: bulk modulus, unit log(GPa)shear-moduli.pth.tar: shear modulus, unit log(GPa)poisson-ratio.pth.tar: Poisson ratio, dimensionlesssemi-metal-classification.pth.tar: classification model for metal vs semiconductor, no physical unitRun prediction from cgcnn dir:
python predict.py <model_path> <dataset_dir>
Examples:
source "${cgcnn_env}/bin/activate"
cd "${CGCNN_ROOT}"
python predict.py pre-trained/formation-energy-per-atom.pth.tar dataset_dir
The upstream CGCNN run writes test_results.csv under ${CGCNN_ROOT}. After prediction, always copy that file into the dataset_dir. For classification tasks, predicted values are probabilities between 0 and 1.
If the predicted property is bulk modulus or shear modulus, convert the prediction to the standard unit GPa after inference.
test_results.csv