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GeezerVison is showing github.com — GitHub - qmlcode/qml-tutorial-forces: Tutorial for training on atomistic forces and running molecular dynamics

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examples
examples
 
 
tutorial
tutorial
 
 
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LICENSE
 
 
Makefile
Makefile
 
 
README.md
README.md
 
 
environment.yml
environment.yml
 
 
requirements.txt
requirements.txt
 
 
tutorial.ipynb
tutorial.ipynb
 
 

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qml-tutorial-forces

Tutorial for training on atomistic forces and running molecular dynamics

Setup

Included is a Makefile for setting up local enviroment and download the training data

make setup

and that should setup local python enviroment and data. Then you just need to open the jupyter and start reading

make notebook

and open tutorial.ipynb file

Source code

in the tutorial folder is the support code and standalone example of you want to just cut to the source

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Tutorial for training on atomistic forces and running molecular dynamics

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