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2015--Botu-V-Ramprasad-R--Al

Citation: V. Botu, and R. Ramprasad (2015), "Learning scheme to predict atomic forces and accelerate materials simulations", Physical Review B, 92(9), . DOI: 10.1103/physrevb.92.094306.
Abstract: The behavior of an atom in a molecule, liquid, or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be learned efficiently with high fidelity from benchmark reference results—using "big-data" techniques, i.e., without resorting to actual functional forms—then this capability can be harnessed to enormously speed up in silico materials simulations. The present contribution provides several examples of how such a force field for Al can be used to go far beyond the length-scale and time-scale regimes presently accessible using quantum-mechanical methods. It is argued that pathways are available to systematically and continuously improve the predictive capability of such a learned force field in an adaptive manner, and that this concept can be generalized to include multiple elements.

Notes: This potential is noted as being depreciated in favor of 2017--Botu-V-Batra-R-Chapman-J-Ramprasad-R--Al. Note that the AGNI potentials are machine learning potentials designed to directly reproduce forces and therefore do not directly compute atomic energies.

LAMMPS pair_style agni (2015--Botu-V--Al--LAMMPS--ipr1)
See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s): superseded


Implementation Information

This page displays computed properties for the 2015--Botu-V--Al--LAMMPS--ipr1 implementation of the 2015--Botu-V-Ramprasad-R--Al potential. Computed values for other implementations can be seen by clicking on the links below:

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

The calculation method used is available as the iprPy diatom_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

  • These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
  • As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
  • NIST disclaimer

Version Information:

  • 2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
  • 2019-08-07. Plots added.

Download data

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2015--Botu-V--Al--LAMMPS--ipr1/diatom

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2015--Botu-V--Al--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.

The calculation method used is available as the iprPy E_vs_r_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

  • These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
  • The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
  • NIST disclaimer

Version Information:

  • 2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
  • 2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
  • 2019-04-26. Results for hcp, double hcp, α-As and L10 prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
  • 2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
  • 2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
  • 2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
  • 2016-04-07. Plots for elemental structures added.

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2015--Botu-V--Al--LAMMPS--ipr1/EvsR.Al
Date Created: October 5, 2010 | Last updated: December 18, 2020