Top 9 Python quantum-chemistry Projects

deepchem

4 5,102 9.9 Python

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
pennylane

2 2,113 9.8 Python

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

Project mention: Library for Machine learning and quantum computing | dev.to | 2024-04-27

Pennylane

WorkOS

workos.com sponsored

The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.
deepqmc

3 324 9.2 Python

Deep learning quantum Monte Carlo for electrons in real space
cclib

3 309 9.7 Python

Parsers and algorithms for computational chemistry logfiles

Project mention: Easy way to get Cartesian coordinates from Gaussian output files? | /r/comp_chem | 2023-05-10

Try this python library https://cclib.github.io

nablaDFT

1 133 8.6 Python

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
thermoanalysis

1 21 10.0 Python

Stand-alone thermochemistry in python for ORCA and Gaussian.
pyar

1 19 3.3 Python

Python program for aggregation and reaction
InfluxDB

www.influxdata.com sponsored

Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
qe-docset

1 5 10.0 Python

Dash docset generator for Quantum ESPRESSO.
ase-docset

1 0 10.0 Python

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).