atomex

atomex is an open-source Python package providing a unified interface for analyzing data from molecular dynamics simulations and experimental techniques. To be shared publicly soon.

Role: Sole developer and maintainer

Install: pip install atomex
GitHub: github.com/Atilaac/atomex

Key Features

• to be announced later

Quick Start

from ase.io import read
from atomex.simulations import compute_rdf

frames = read("trajectory.xyz", index=":")
r, rdfs, cn = compute_rdf(frames, r_max=8.0)

# g(r) for Si–O pairs
g_SiO = rdfs[(8, 14)]