@atomistics/gradient-descent
Given a set of atomic positions and a potential energy calculator, provides a function that steps in the direction of the force.
Given a set of atomic positions and a potential energy calculator, provides a function that steps in the direction of the force.
Atomic positions and numbers of the caffeine molecule.
A table of information about the chemical elements.
Pairwise lennard-jones potential in javascript.
Takes a pairwise function and returns a function that can calculate the energy from a set of 3D positions.
An xyz chemical file format parser and tools for interacting with xyz files.