ChIMES Parameter Generator Documentation

Note: This documentation is under still construction.

TO DO:

• Add sample input and output files

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The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomic potential targeting chemistry in condensed phase systems. ChIMES models are able to approach quantum-accuracy through a systamtically improvable explicitly many-bodied basis comprised of linear combinations of Chebyshev polynomials. Though originally developed to enable description of organic molecular materials, ChIMES has successfuly been applied to systems spanning ambient water to molten carbon, and leveraged as correction for density functional based tight binding simulations.

The ChIMES least squares (chimes_lsq) utility facilitates generates of ChIMES parameter sets from reference data, and can be used for particle-based simulations and single point calculations through using the ChIMES Calculator.

The ChIMES Calculator is developed at Lawrence Livermore National Laboratory with funding from the US Department of Energy (DOE), and is open source, distributed freely under the terms of the (specify) License.

For additional information, see:

• Getting Started
• Quick Start Guide
• ChIMES Overview
• Generating a ChIMES model
• Units
• Citing
• Contributing
• Legal

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This work was produced under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

This work was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes.