GitHub

A python program for calculating elastic tensor and modulus, connecting with DFT software ABACUS or MD software LAMMPS. Energy finite differential method for calculating stress ...

计算弹性常数矩阵的方法有Energy-Strain拟合的方法，也有Stress-Strain拟合的方法。Energy-Strain ...
GitHub

Python package to process electronic structure calculation data (e.g., continuum solvation free energy) and statistical mechanics data (e.g., NASA polynomials) from Gaussian16 ...

We have provided a notebook of examples that calculate the free energy of solvation, in dft_toolbox/notebooks/DFT_Toolbox_Code_Snippets.ipynb.