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GitHub / wushanyun64 / 27Al_CQ_prediction
Random forest/XGBoost models for fast prediction of Solid-State NMR EFG CQ parameter for 27Al compounds.
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/wushanyun64%2F27Al_CQ_prediction
Stars: 1
Forks: 0
Open Issues: 0
License: mit
Language: Jupyter Notebook
Repo Size: 38.2 MB
Dependencies:
31
Created: over 2 years ago
Updated: over 1 year ago
Last pushed: over 1 year ago
Last synced: about 1 month ago
Topics: machine-learning, materials-informatics, nmr
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Dependencies
requirements.txt
pypi
- Pillow ==8.3.2
- Pint ==0.17
- dscribe ==1.1.0
- jupyter ==1.0.0
- jupyter-console ==6.4.0
- jupyter-server ==1.10.2
- jupyterlab ==3.1.10
- jupyterlab-pygments ==0.1.2
- jupyterlab-server ==2.7.2
- jupyterlab-widgets ==1.0.1
- matminer ==0.7.4
- matplotlib ==3.4.3
- numpy ==1.20.3
- packaging ==21.0
- palettable ==3.3.0
- pandas ==1.3.2
- pre-commit ==2.15.0
- pycparser ==2.20
- pymatgen ==2022.0.14
- pymongo ==3.12.0
- pyparsing ==2.4.7
- pyrsistent ==0.18.0
- pytest ==7.1.2
- pytest-cov ==3.0.0
- scikit-learn ==0.24.2
- scipy ==1.7.1
- seaborn ==0.11.2
- tqdm ==4.62.2
- urllib3 ==1.26.6
- virtualenv ==20.7.2
- xgboost ==1.5.0