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kugupu Public
Forked from kugupu/kugupuJupyter Notebook GNU General Public License v3.0 UpdatedJun 10, 2025 -
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QCFractal Public
Forked from MolSSI/QCFractalA distributed compute and database platform for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 28, 2025 -
nagl-mbis Public
Forked from jthorton/nagl-mbisTesting out GCNN for charge and volume prediction
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nagl Public
Forked from SimonBoothroyd/naglA playground for applying graph convolutional networks to molecules.
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ocelotml_coupling Public
Forked from caer200/ocelotml_couplingOCELOTML Coupling
Jupyter Notebook UpdatedApr 15, 2025 -
openff-nagl Public
Forked from openforcefield/openff-naglOpenFF NAGL
Python MIT License UpdatedMar 31, 2025 -
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openff-recharge Public
Forked from openforcefield/openff-rechargeAn automated framework for generating optimized partial charges for molecules
Python MIT License UpdatedAug 13, 2024 -
DFT_PIB_Code Public
Forked from tjz21/DFT_PIB_CodeInteractive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Jupyter Notebook MIT License UpdatedDec 28, 2023 -
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espaloma Public
Forked from choderalab/espalomaExtensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Python MIT License UpdatedJul 27, 2023 -
pyCheckmol Public
Forked from jeffrichardchemistry/pyCheckmolApplication for detecting functional groups of a molecules.
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espaloma_charge Public
Forked from choderalab/espaloma-chargeStandalone charge assignment from Espaloma framework.
Python MIT License UpdatedJul 6, 2023 -
dmol-book Public
Forked from whitead/dmol-bookDeep learning for molecules and materials book
Jupyter Notebook Other UpdatedJul 2, 2023 -
PyEnergyDiagrams Public
Forked from giacomomarchioro/PyEnergyDiagramsThis is a simple script to plot energy profile diagrams using Python and matplotlib.
Python MIT License UpdatedNov 6, 2019
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