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About Reproducible Quantum Chemistry in Jupyter Notebooks
This document summarizes a project to create a reproducible quantum chemistry platform in JupyterLab. The project aims to address the lack of transparent and reproducible workflows in quantum chemistry. It uses Jupyter notebooks for interactive analysis within a web application that provides authentication, access control, and job management. The architecture includes a backend for data management, job execution, and notebook management, and a frontend with web components and JupyterLab extensions. The goal is to simplify complex computational chemistry workflows and enable end-to-end analysis from simulation setup through visualization of results.
Detailed Information
| Author: | ['Hari Madhavan Krishna Kumar'] |
|---|---|
| Publication Year: | 2019 |
| Pages: | 23 |
| Language: | English |
| Format: | |
| Price: | FREE |
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