molmod/psiflow
scalable molecular simulation
Psiflow helps chemists and materials scientists run complex molecular simulations, from quantum mechanical calculations to various sampling algorithms. It takes your defined simulation parameters and automatically executes them on large computing infrastructures, producing detailed insights into molecular behavior. This is for researchers and scientists who need to model molecular systems at scale without getting bogged down in low-level job management.
140 stars.
Use this if you need to run large-scale molecular simulations, train interaction potentials, or perform quantum mechanical calculations and want to automate their execution across HPC or cloud resources.
Not ideal if you need to use VASP for your quantum mechanical calculations, as it's not directly supported for automated workflows.
Stars
140
Forks
15
Language
Python
License
MIT
Category
Last pushed
Mar 12, 2026
Commits (30d)
0
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