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Top 9 Python quantum-chemistry Projects
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deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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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.
Penny Lane: https://pennylane.ai/
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nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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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.
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Python quantum-chemistry discussion
Python quantum-chemistry related posts
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Easy way to get Cartesian coordinates from Gaussian output files?
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Parse Comp Chem Log Files in a Centralized Way
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Is there a program like GoodVibes but for Orca?
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Query
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Deepchem – Democratizing Deep-Learning for Drug Discovery
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Deepchem dataset load_tox21()
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How do I transition into bioinformatics from a senior software engineer (14 years of experience)?
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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 |
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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 |