TheJacksonLab/gECG_thiophene: v1.0.1
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下载链接：
https://zenodo.org/record/11551202
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资源简介：
Release v1.0.0 - Initial Public Release
This is the first official release of gECG_thiophene, which applies machine learning to predict the electronic properties of thiophene polymers. This version provides all necessary tools and documentation to facilitate further development and research.
Features:
Polymer Data Generation: Scripts to generate polymer datasets from SMILES strings.
Molecular Dynamics and QM Calculations: Integration with Lammps and ORCA for sampling conformations and performing precision calculations.
gECG Machine Learning Model: Framework for training, inference, and fine-tuning predictive models across different resolutions.
Large datasets available on Zenodo for download and immediate use.
创建时间：
2024-06-19
