Search results

@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.

• chemistry
• atomistics
• optimization
• gradient descent
• steepest descent

wwwtyro

published 1.0.1 • 6 years agopublished 1.0.1 6 years ago

@atomistics/pairwise-potential

Takes a pairwise function and returns a function that can calculate the energy from a set of 3D positions.

• chemistry
• atomistics
• lennard-jones

wwwtyro

published 1.0.0 • 6 years agopublished 1.0.0 6 years ago

@atomistics/lennard-jones-pairwise-js

Pairwise lennard-jones potential in javascript.

• chemistry
• atomistics
• lennard-jones

wwwtyro

published 1.0.0 • 6 years agopublished 1.0.0 6 years ago

@atomistics/xyz

An xyz chemical file format parser and tools for interacting with xyz files.

• chemistry
• atomistics
• format
• xyz

wwwtyro

published 1.0.0 • 6 years agopublished 1.0.0 6 years ago

@atomistics/caffeine

Atomic positions and numbers of the caffeine molecule.

• chemistry
• atomistics
• molecule
• caffeine

wwwtyro

published 1.0.0 • 6 years agopublished 1.0.0 6 years ago

@atomistics/elements

A table of information about the chemical elements.

• chemistry
• atomistics
• elements

wwwtyro

published 1.0.0 • 6 years agopublished 1.0.0 6 years ago