Notebook-integrated tools for molecular simulation and visualization
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Updated
Apr 2, 2018 - Python
Notebook-integrated tools for molecular simulation and visualization
Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
This repository contains the notebooks that can reproduce the results presented in the paper "Classical and quantum regression analysis for the optoelectronic performance of NTCDA/p-Si UV photodiode"
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Tutorial notebooks and example scripts made with Tangelo. Any Tangelo user can suggest content and showcase their work, either by pushing on this repo or linking their work / project :)
Jupyter notebooks demonstrating the use of open-source libraries for DFT calculations.
Set of quantum chemistry exercises sheets using the Jupyter Notebook environment and the PySCF quantum chemistry package
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