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DeePMD

Version: 
2018, 2.0 (M100)

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

Target user: 
all
Support level: 
low
Help and documentation: 

You can find documentation on the system, with the command 'module help deepmd

- The manual is on the web at the original home page (http://www.deepmd.org/)

 

CINECA consultants can be reached through the address: superc@cineca.it'''

contact = Isabella Baccarelli

Deadline: 
01/01/2020