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Showing 10 of 14 repositories
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- ams-ideas-in-action Public
Executable notebooks for running AMS calculations and exploring literature-inspired computational chemistry and materials science workflows
- infretis Public Forked from infretis/infretis
A python library for replica exchange transition interface sampling with infinite swaps
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- nano-qmflows Public
Package containing several workflows to compute molecular properties for nanomaterials
- qmflows Public
This library tackles the construction and efficient execution of computational chemistry workflows
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