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deepmodeling/deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

Owner	deepmodeling
License (as declared)	LGPL-3.0
Stars	2,058
Forks	659
Main language	Python
Created	12 December 2017
Last updated at source	14 October 2026

pythonaseccomputational-chemistrycppcudadeep-learningdeepmdipijaxlammpsmachine-learning-potentialmaterials-sciencemolecular-dynamicsnodejspaddlepotential-energypytorchrocmtensorflow

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