Python quantum-chemistry

Open-source Python projects categorized as quantum-chemistry

Top 9 Python quantum-chemistry Projects

quantum-chemistry
  1. deepchem

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

  2. CodeRabbit

    CodeRabbit: AI Code Reviews for Developers. Revolutionize your code reviews with AI. CodeRabbit offers PR summaries, code walkthroughs, 1-click suggestions, and AST-based analysis. Boost productivity and code quality across all major languages with each PR.

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  3. pennylane

    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.

    Project mention: List of free Quantum Toolkits | dev.to | 2024-12-10

    Penny Lane: https://pennylane.ai/

  4. deepqmc

    Deep learning quantum Monte Carlo for electrons in real space

  5. cclib

    Parsers and algorithms for computational chemistry logfiles

  6. nablaDFT

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

  7. thermoanalysis

    Stand-alone thermochemistry in python for ORCA and Gaussian.

  8. pyar

    Python program for aggregation and reaction

  9. Nutrient

    Nutrient - The #1 PDF SDK Library. Bad PDFs = bad UX. Slow load times, broken annotations, clunky UX frustrates users. Nutrient’s PDF SDKs gives seamless document experiences, fast rendering, annotations, real-time collaboration, 100+ features. Used by 10K+ devs, serving ~half a billion users worldwide. Explore the SDK for free.

    Nutrient logo
  10. qe-docset

    Dash docset generator for Quantum ESPRESSO.

  11. ase-docset

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).

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Python quantum-chemistry related posts

  • Easy way to get Cartesian coordinates from Gaussian output files?

    1 project | /r/comp_chem | 10 May 2023
  • Parse Comp Chem Log Files in a Centralized Way

    2 projects | /r/comp_chem | 9 Feb 2023
  • Is there a program like GoodVibes but for Orca?

    2 projects | /r/comp_chem | 11 Dec 2022
  • Query

    1 project | /r/comp_chem | 25 Sep 2022
  • Deepchem – Democratizing Deep-Learning for Drug Discovery

    1 project | news.ycombinator.com | 19 Jul 2022
  • Deepchem dataset load_tox21()

    1 project | /r/CompDrugNerds | 30 Jan 2022
  • How do I transition into bioinformatics from a senior software engineer (14 years of experience)?

    1 project | /r/bioinformatics | 23 May 2021
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    coderabbit.ai | 12 Feb 2025
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Index

What are some of the best open-source quantum-chemistry projects in Python? This list will help you:

# Project Stars
1 deepchem 5,714
2 pennylane 2,473
3 deepqmc 372
4 cclib 342
5 nablaDFT 187
6 thermoanalysis 30
7 pyar 21
8 qe-docset 5
9 ase-docset 0

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