GeometryOptimization

A geometry optimization package for AtomsBase structures and AtomsCalculator calculators. The source code can be found on github.

Motivating example

We consider the optimisation of the bondlength of a hydrogen molecule using a simple Lennard Jones potential:

## TODO: Should run as @example once EmpiricalPotentials is compatible
using AtomsBase
using EmpiricalPotentials
using GeometryOptimization
using Unitful
using UnitfulAtomic

# Setup system and calculator
system = isolated_system([:H => [0, 0, 0.0]u"bohr",
                          :H => [0, 0, 1.9]u"bohr"])
calc = LennardJones(-1.17u"hartree", 0.743u"angstrom", 1, 1, 0.6u"nm")

# Run the geometry optimisation (using verbosity=1 to print the progress)
results = minimize_energy!(system, calc; verbosity=1)

# Inspect the results
optimised_system = results.system
optimised_bondlength = norm(position(optsystem[1]) - position(optsystem[2]))

The idea is that any AtomsBase-compatible structure can be employed as a system any AtomsCalculators-compatible calculator as a calc. See the list of examples to get an overview of possible calculators to employ.

Note that minimize_energy! supports further arguments to fine-tune the convergence tolerance or customise the solver selection. See the API documentation or the examples to explore this.