floatingCatty
Follow
Stars
Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
automatic differentiation made easier for C++
The electronic structure package for quantum computers.
A library of density matrix embedding theory (DMET).
Python package for solving the Hubbard model by the mean-field Hartree-Fock approximation.
Machine learning algorithms for many-body quantum systems
Flexible neural quantum states based on QuSpin, JAX, and Equinox
A python library for quantum information and many-body calculations including tensor networks.
mapping cheme for arbituary hybridization function.
Example code for a differentiable Numerical Renormalization Group
Source for The Tensor Network open-source review article
Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433
Differentiable Programming Tensor Networks
Repository of TBPLaS (tight-binding package for large-scale simulation)
eChem: Jupyter book on theoretical chemistry
A collection of Nerual Network Models for chemistry
A library combining solid quantum Monte Carlo and neural network.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
An Open Source Machine Learning Framework for Everyone
Tensors and Dynamic neural networks in Python with strong GPU acceleration
C++/CUDA package for parallelized simulation of image formation in Scanning Transmission Electron Microscopy (STEM) using the PRISM and multislice algorithms
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
Deep neural networks for density functional theory Hamiltonian.
A Python package for manipulating atomistic data of software in computational science
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.