Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction"
收藏DataCite Commons2024-09-23 更新2025-04-17 收录
下载链接：
https://eprints.soton.ac.uk/494038/
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资源简介：
Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction".
The dataset includes input files, output files and summarised data involved in the writing of the thesis. The data was generated using the in-house code CSPy by the Day group. The data was also generated using VASP, CRYSTAL17, Gaussian09 and Python3 packages.
提供机构：
University of Southampton
创建时间：
2024-09-23
