Sample inputs and notes for the quantum chemistry program Orca
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Jul 17, 2026
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computationalchemistry
Here are 5 public repositories matching this topic...
Dr. Alexey Orlov's personal website.
chemistry compchem machinelearning deeplearning chemoinformatics medicinalchemistry medchem computationalchemistry
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Mar 31, 2023 - JavaScript
Computationally characterizing Metal-Organic Frameworks (MOFs) via graph sparsification with Inverse Link Prediction using GCNs
cheminformatics gcn sparsification computationalchemistry mofgalaxynet graphsparsification inverselinkprediction metalorganicframeworks materialscience porelimitingdiameter
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Jun 30, 2025 - Jupyter Notebook
Computational setup and analysis files for DMol³ calculations in Materials Studio, including DOS, COSMO surfaces, sigma profiles, and transition-state analysis.
densityofstates computationalchemistry transitionstate dmol3 densityfunctionaltheory materialsstudio cosmors
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Sep 29, 2026 - Python
An open-source python library currently under development as a part of a manuscript for the Weir Group at Wesleyan University
python hpc machinelearning biophysics moleculardynamics scientificcomputing computationalchemistry pythonpackages researchsoftwareengineering systemsthinking networktheory
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Aug 30, 2026 - Python
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