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QM-GNNIS Public
Forked from rinikerlab/QM-GNNISGraph Neural Network Based Implicit QM Solvent
Jupyter Notebook MIT License UpdatedSep 18, 2025 -
gromosXX Public
Forked from biomos/gromosXXmd++ code
C++ GNU General Public License v2.0 UpdatedAug 28, 2025 -
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xtb Public
Forked from grimme-lab/xtbSemiempirical Extended Tight-Binding Program Package
Fortran GNU Lesser General Public License v3.0 UpdatedMar 14, 2025 -
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gromosPlsPls Public
Forked from rinikerlab/gromosPlsPlsC++ GNU General Public License v2.0 UpdatedNov 25, 2024 -
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pytorch_cluster Public
Forked from rusty1s/pytorch_clusterPyTorch Extension Library of Optimized Graph Cluster Algorithms
C++ MIT License UpdatedDec 9, 2022 -
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Enable cheminformatics and quantum chemistry
Python MIT License UpdatedAug 28, 2022 -
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gdist Public
Calculates the distance between two atoms in a GROMOS cnf file
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pytorch Public
Forked from pytorch/pytorchTensors and Dynamic neural networks in Python with strong GPU acceleration
C++ Other UpdatedJul 13, 2022 -
xtb_docs Public
Forked from grimme-lab/xtb_docsPython Creative Commons Attribution Share Alike 4.0 International UpdatedFeb 23, 2022
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