1 Unstar Star 0 Fork 1

ryvius_key / I-ReaxFFPythonAGPL-3.0

forked from FengGo / I-ReaxFF 
Create your Gitee Account
Explore and code with more than 5 million developers,Free private repositories !:)
Sign up
I-ReaxFF: stand for Intelligent-Reactive Force Field spread retract

Clone or download
FengGo authored manul
Cancel
Notice: Creating folder will generate an empty file .keep, because not support in Git
Loading...
README.md

I-ReaxFF: stand for Intelligent-Reactive Force Field

ffield: the parameter file from machine learning reax.lib the parameter file converted from ffield for usage with GULP

*.gen file is final MD result from siesta or ReaxFF-(GULP), and can be visilized by ASE(command ase gui *.gen)

HBondCage.gif shows a molecular dynamics simulations results with ReaxFF (paramters from machine learning) at temperature of 50 K, which equivalent to a geomentry optimization but using a simulated annealing algorithm.

Requirement

the following package need to be installed

  1. TensorFlow, pip install tensorflow --user or conda install tensorflow
  2. Numpy,pip install numpy --user
  3. matplotlib, pip install matplotlib --user

Install this package just run commond in shell "python setup install --user"

Example

An example usage can be found in director I-ReaxFF/example

Refference

Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning, Computational Materials Science 172 (2020) 109393

Comments ( 0 )

Sign in for post a comment

Python
1
https://gitee.com/ryvius_key/I-ReaxFF.git
git@gitee.com:ryvius_key/I-ReaxFF.git
ryvius_key
I-ReaxFF
I-ReaxFF
master

Search

131423 f1aaba0b 1899542 094922 1c74bed3 1899542