PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.

Python 3.8+ toolbox for submitting jobs to Slurm

⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

Interaction Fingerprints for protein-ligand complexes and more

A High-Level Abstraction Framework for Quantum Algorithms

A little Python script to collect LaTeX sources for upload to the arXiv.

automated reaction profile generation

This is a simple script to plot energy profile diagrams using Python and matplotlib.

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Abstract your array operations.

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python…

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.

Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations

adcc: Seamlessly connect your program to ADC

Stand-alone thermochemistry in python for ORCA and Gaussian.

pyblock3: an efficient python block-sparse tensor library

This is the repository corresponding to the TS-tools project.

Unified API for working with multiple dataclass-like libraries

ICHEC Quantum PFAS Chemicals Remediation (QPFAS) toolkit

Configuration State Function (CSF) generation for electrons

MPS backend for Openfermion-FQE

Show node occupancy and job information for the SLURM job system.