charge-density

Python package to analyse electron density & electrostatic potential grids

Python-based real-space Kohn-Sham DFT accelerated by machine-learned charge density (J. Comput. Chem.)

'xsfconvert' is a modular code that allows to convert the output of different ab initio codes (VASP, TB-LMTO-ASA) into the xsf-format. This is the file format of the program 'XCrysDen', a powerful and easy to use visualization tool. This allows for an easy-to-handle and fast visualization of crystal structures and densities.

For electronic structure calculations with neural operators

使用 Python + NumPy 独立重写 VASPKIT 1.5.1 的 VASP 后处理：DOS/PDOS、Bader、电荷差分、能带、光学、功函数、频率热校正，无需 Linux 二进制。Pure-Python reimplementation of VASPKIT 1.5.1 post-processing for VASP.

AIDEN: Neural-Network Solutions to Real-Space Charge Density and Generalization (arXiv:2609.14906)

读取 VASP 差分电荷密度 (CHGDIFF.vasp) 的桌面查看器：VESTA 风格纯黄/纯青正负等值面，正交投影 + 六视角 + 彩条 + PNG 导出，可打包免安装 exe。