Sharp-looking Feynman diagrams in python

A template for Python packages. Developed by the @quantum-accelerators

Particle-mesh based calculations of long-range interactions in PyTorch

ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

A fully autodifferentiable and variational HF

Cookiecutter for setting up python projects with pixi that just work

Python Based Auxiliary-Field Quantum Monte Carlo

Python CFFI demo: interfacing C++, Fortran, and Python.

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation

AIMNet2: Fast, accurate and transferable neural network interatomic potential

Python implementation of electronic structure theories for simulating spectroscopic properties

State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI

Nakanishi-Fujii-Todo method for scipy.optimize

Autoencoder neural network to compress properties of atomic species into a vector representation

This repository contain the code used in " Quantum simulation of molecular systems with intrinsic atomic orbitals" paper https://arxiv.org/abs/2011.08137