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6 public repositories
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scalable molecular simulation
Updated
Jan 6, 2025
Python
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
Updated
Jan 29, 2025
Python
ORCA .out, GPAW .txt parser and many more
Updated
Jan 29, 2025
Python
Interfaces for atomistic simulation codes and workflows
Updated
Jan 28, 2025
Jupyter Notebook
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Updated
Aug 12, 2023
Jupyter Notebook
deploying GPAW DFT software with docker & Alpine Linux
Updated
Dec 28, 2024
Shell
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