CBH1-evaluation.py

import numpy as np
import pandas as pd
import matplotlib.pyplot as plt


CBH1_matrix=pd.read_csv('data/QE_CBH1_matrix', sep="\t", header=0, index_col=0)
CBH1_matrix=CBH1_matrix.fillna(0)

CBH_products=pd.read_csv('data/QE_CBH1_products', sep="\t", header=0, index_col=0)
DFT_energies=pd.read_csv('data/QE_CBH1_DFT_energies', sep="\t", header=0, index_col=0)

exp_hf=pd.read_csv('data/experiment_hf_CBH1_0K', sep="\t", header=0, index_col=0)

intermediate=CBH1_matrix.dot(CBH_products['combined'].to_numpy()).to_numpy()
DFT_heat_of_reaction=-DFT_energies['combined']+intermediate
DFT_heat_of_reaction*=96.485

exp_intermediate=CBH1_matrix.dot(exp_hf['experiment'].to_numpy())

hf_ads=-DFT_heat_of_reaction+exp_intermediate

reasonable_hrxn=[]

for i in range(len(intermediate)):
    if DFT_heat_of_reaction[i]<1e3:
       reasonable_hrxn.append(abs(DFT_heat_of_reaction[i]))

average_hrxn=np.mean(reasonable_hrxn)

#Cancellation of zero point energies

zpe_intermediate=CBH1_matrix.dot(CBH_products['ZPE'].to_numpy()).to_numpy()
zpe_heat_of_reaction=-DFT_energies['ZPE']+zpe_intermediate
zpe_heat_of_reaction*=96.485


average_zpe_hrxn=np.mean(abs(zpe_heat_of_reaction))