psi4numpy
Quantum chemistry toolkit
An interactive quantum chemistry framework combining Psi4 and Numpy for education and development
Combining Psi4 and Numpy for education and development.
346 stars
36 watching
159 forks
Language: Jupyter Notebook
last commit: 11 months ago
Linked from 1 awesome list
computational-chemistrynumpypsipythonscipytutorial
Related projects:
Repository | Description | Stars |
---|---|---|
psi4/psi4 | Software package for simulating molecular properties through ab initio quantum chemistry methods | 978 |
vprusso/toqito | A Python library providing numerical tools for studying quantum information objects | 155 |
mishima-syk/py4chemoinformatics | A comprehensive guide to chemoinformatics using Python and RDKit | 222 |
qutip/qutip | A software framework for simulating the dynamics of quantum systems | 1,711 |
sunqm/pyscf | A Python module for performing quantum chemical simulations of chemistry. | 68 |
rogercolbeck/qi | Mathematica package with functions for quantum information processing and theoretical computations | 38 |
jcmgray/quimb | A Python library for performing 'quantum information many-body' calculations using tensor networks. | 499 |
sandbox-quantum/tangelo | Enabling researchers to develop and run quantum chemistry simulations on various backends | 111 |
pennylaneai/catalyst | A JIT compiler for hybrid quantum-classical programs in Python. | 139 |
rigetti/pyquil | A Python library for programming quantum computers using the Quil instruction language. | 1,410 |
sigma-py/quadpy | Provides a comprehensive set of numerical integration schemes for various domains and dimensionality | 762 |
epam/indigo | A comprehensive toolkit for chemistry and molecule analysis, including search engines, visualization tools, and data manipulation utilities. | 315 |
quantumai-lib/nisqai | A Python toolkit for building quantum neural networks. | 39 |
pyriemann/pyriemann-qiskit | This library provides tools and classes to interface with Qiskit for machine learning and quantum programming using Riemannian geometry. | 23 |
ekwan/cctk | A Python-based toolkit for automating computational chemistry tasks and data analysis from quantum chemistry software output files | 13 |