nvt_parser

Calculate atom importance for adsorption from NVT simulation

NVT simulation data should be stored in folder ./nvt_results There are only few examples in current folder.

python run_weight.py

Name		Name	Last commit message	Last commit date
Latest commit History 15 Commits
.ipynb_checkpoints		.ipynb_checkpoints
ff_data		ff_data
nvt_results		nvt_results
parse_results		parse_results
.DS_Store		.DS_Store
README.md		README.md
Spearman_15_12.png		Spearman_15_12.png
analysis.ipynb		analysis.ipynb
com.ipynb		com.ipynb
cutoff_corr_avg_snapshot.png		cutoff_corr_avg_snapshot.png
cutoff_corr_sum.png		cutoff_corr_sum.png
lattice.ipynb		lattice.ipynb
read_json.ipynb		read_json.ipynb
run_weight.py		run_weight.py
str11_6000snap.png		str11_6000snap.png
test_pycifrw.ipynb		test_pycifrw.ipynb
test_weights.ipynb		test_weights.ipynb
weights_15.json		weights_15.json

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