Fast Grid 🏁

High-speed Voxel Grid Calculations

Features

Supported potentials

• LJ Potential (Lennard-Jones)
• Gaussian Potential

Gas Probe Model

• TraPPE (Methane) [Default]

Installation

To install Fast Grid, run the following command in your terminal:

pip install fast-grid

Quick Start

• Help Command

fast-grid --help

• Run an example to generaate enegy grid with the LJ potential

fast-grid --atoms=examples/irmof-1.cif --visualize=True

Check out a tutorial file for more details

Usage

1. LJ potential

Calculate a 30x30x30 energy grid using the LJ potential:

from fast_grid import calculate_grid

calculate_grid(
    atoms="examples/irmof-1.cif",
    grid_size=30,
    ff_type="UFF",
    potential="LJ",
    cutoff=12.8,
    gas_epsilon=148.0,
    gas_sigma=3.73,
    visualize=True,
)

• UFF Force Field for atoms in the structure
• Cutoff: 12.8 Å
• Gas Probe Parameters: TraPPE for methane united atom model

2. Gaussian potential

Calculate a voxel grid with the Gaussian function:

from fast_grid import calculate_grid
from ase.build import bulk

atoms = bulk("Cu", "fcc", a=3.6, cubic=True)
calculate_grid(
    atoms=atoms,
    grid_spacing=0.2,
    potential="Gaussian",
    gaussian_height=1.0,
    gaussian_width=1.0,
    visualize=True,
    pallete="atomic",
)

• Gaussian Parameters: Height - 1.0, Width - 1.0