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{
    "_comment": " model parameters",
    "model": {
	"type_map":	["O", "H"],
	"descriptor" :{
	    "type":		"se_a",
	    "sel":		[46, 92],
	    "rcut_smth":	5.80,
	    "rcut":		6.00,
	    "neuron":		[25, 50, 100],

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{"speciesshownum":30,"reactionsshownum":20,"network":["<svg version=\"1.1\" viewBox=\"0 0 460.8 345.6\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"><defs><style type=\"text/css\">#network svg *{stroke-linecap:butt;stroke-linejoin:round;}</style></defs><path d=\"m0 345.6h460.8v-345.6h-460.8z\" fill=\"#fff\"/><g stroke=\"#f00\" stroke-linecap=\"round\" stroke-width=\"2\"><path d=\"m240.55 123.51q6.8287-6.9231 12.087-12.254\" clip-path=\"url(#a)\" fill=\"none\"/><path d=\"m248.41 112.7 4.2328-1.4433-1.3851 4.2522-2.8478-2.8089z\" clip-path=\"url(#a)\" fill=\"#f00\"/></g><g stroke=\"#5900a6\" stroke-linecap=\"round\" stroke-width=\".17474\"><path d=\"m240.55 123.51q18.832-26.774 37.551-53.387\" clip-path=\"url(#a)\" fill=\"none\"/><path d=\"m274.17 72.246 3.9371-2.1211-0.66538 4.4224-3.2717-2.3012z\" clip-path=\"url(#a)\" fill=\"#5900a6\"/></g><g stroke=\"#2600d9\" stroke-linecap=\"round\" stroke-width=\".075257\"><path d=\"m240.55 123.51q86.862 35.779 173.65 71.526\" clip-pa

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#!/usr/bin/env python3

import numpy as np
import os
import argparse
import matplotlib.pyplot as plt
import ase.units

plt.switch_backend('Agg')

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from lammps import PyLammps
from ase.data import atomic_numbers,atomic_masses

class PyReaxFF(object):
    def __init__(self,datafile="data.reaxc",atomtype=["C","H","O"],ffieldfilename = "ffield.reax.cho"):
        self.datafile=datafile
        self.atomtype=atomtype
        self.ffieldfilename = "ffield.reax.cho"

    def getforce(self,atoms):