A pure-Julia package for classical molecular modeling of adsorption in porous crystals such as metal-organic frameworks (MOFs).

🔨 Compute the potential energy of a molecule at particular position and orientation inside of a porous crystal

🔨 Write a potential energy grid of a molecule inside a porous material to visualize binding sites

🔨 Compute the Henry coefficient of a gas in a porous crystal

🔨 Run grand-canonical Monte Carlo simulations of gas adsorption in a porous crystal

Designed for high-throughput computations to minimize input files and querying results from output files. User-friendly. Instructive error messages thrown when they should be. Well-documented. Easy to install.

In development, please contribute, post issues 🐛, and improve!

Installation

1. Download and install the Julia programming language, v1.5 or higher.

1. In Julia, open the package manager (using ]) and enter the following:

pkg> add PorousMaterials

1. In Julia, load all functions in PorousMaterials.jl into the namespace:

julia> using PorousMaterials # that's it

Tests

Run the tests in the script tests/runtests.jl manually or by ] test PorousMaterials in the Julia REPL.

Direct tests for Henry coefficients and grand-canonical Monte Carlo simulations take much longer and must be run separately; they are found in tests/henry.jl and tests/gcmc_long.jl.