Dft Calculations Python Packages

pyfock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

ipyvasp

See latest documentation below:

ccinput

Computational Chemistry Input Generator

quantui

QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.

aimspy

AimsPy – A lightweight Python interface for fhiaims for scripting, post‑processing, and visualization of multiphysics simulation data.

orcacal

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

vasp2kp

to obtain parameters of kp model and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 127101 (2023) https://doi.org/10.1088/0256-307X/40/12/127101

moladspy

Manipulation of molecules adsorbed on a substrate.

qeijo

Lightweight library to easily launch ab initio calculations with Quantum Espresso.