Tutorial Introduction¶

Here we focus on standard workflows for chemparseplot.

Available Tutorials¶

Chemistry Engines

Quick Start¶

Parsing ORCA Output¶

from chemparseplot.parse.orca import geomscan

# Extract geometry scan data
energy_data = geomscan.extract_energy_data(orca_output, "Actual")

Parsing eOn Saddle Searches¶

from chemparseplot.parse.eon.saddle_search import parse_eon_saddle
from rgpycrumbs.basetypes import SpinID

result = parse_eon_saddle(results_dir, SpinID(mol_id="test", spin=0))
print(f"Barrier: {result.barrier}")

Plotting NEB Profiles¶

from chemparseplot.plot.neb import plot_energy_path
import matplotlib.pyplot as plt
import numpy as np

fig, ax = plt.subplots()
rc = np.array([0.0, 1.0, 2.0, 3.0])
energy = np.array([-123.5, -123.4, -123.3, -123.5])
f_para = np.array([0.1, 0.05, -0.05, -0.1])

plot_energy_path(ax, rc, energy, f_para, "blue", alpha=0.8, zorder=10)