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@atomistics/elements

A table of information about the chemical elements.

v1.0.0 URL: https://unpkg.com/@atomistics/elements@1.0.0/index.js

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chemistryatomisticselements

@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.

v1.0.1 URL: https://unpkg.com/@atomistics/gradient-descent@1.0.1/index.js

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chemistryatomisticsoptimizationgradient descentsteepest descent

@atomistics/pairwise-potential

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

v1.0.0 URL: https://unpkg.com/@atomistics/pairwise-potential@1.0.0/index.js

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chemistryatomisticslennard-jones

@atomistics/lennard-jones-pairwise-js

Pairwise lennard-jones potential in javascript.

v1.0.0 URL: https://unpkg.com/@atomistics/lennard-jones-pairwise-js@1.0.0/index.js

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chemistryatomisticslennard-jones

@atomistics/xyz

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

v1.0.0 URL: https://unpkg.com/@atomistics/xyz@1.0.0/index.js

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chemistryatomisticsformatxyz