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scalable molecular simulation
Updated
Dec 12, 2024
Python
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
Updated
Oct 30, 2024
Python
ORCA .out, GPAW .txt parser and many more
Updated
Oct 11, 2024
Python
Interfaces for atomistic simulation codes and workflows
Updated
Dec 12, 2024
Jupyter Notebook
deploying GPAW DFT software with docker & Alpine Linux
Updated
Aug 31, 2020
Shell
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Updated
Aug 12, 2023
Jupyter Notebook
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