Skip to content

Instantly share code, notes, and snippets.

@SiLiKhon
SiLiKhon / get_density_from_diffusion.py
Created November 21, 2023 07:22
SAMOS density calculation
from typing import Iterable
import numpy as np
from ase.io import read
from ase.atoms import Atoms
from samos.trajectory import Trajectory
from samos.analysis.get_gaussian_density import get_gaussian_density
def calculate_gaussian_density(