This Test Driver was intended to generate training data for a machine learning case study. The study was completed, and so the driver is discontinued.
| Title
A single sentence description.
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Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 |
|---|---|
| Description | This test computes the potential energy and forces of a periodic orthogonal box of 64 silicon atoms. The atomic positions for this test were obtained by first initializing the atoms in a 2x2x2 unit cell diamond configuration with a lattice constant of 5.431 Angstroms (conventional unit cell). The box dimensions were then held fixed and dynamics were performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the atoms to ~4100K using a Langevin thermostat for 2000 time steps (each time step was 0.001ps). The system was then cooled to 0K using a Langevin thermostat for 15000 timesteps. Finally, static minimization of the positions (using the conjugate gradient algorithm in LAMMPS) was performed under the T2 potential. |
| Species
The supported atomic species.
| Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_003) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory. |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Published on KIM | 2019 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Karls DS. Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_571729659368_003 [2] Karls DS. Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003. OpenKIM; 2019. doi:10.25950/c3dca28e [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_571729659368_003 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| TriclinicPBCEnergyAndForces_random64atom_Si__TE_571729659368_003 |
| Citable Link | https://openkim.org/cite/TE_571729659368_003 |
| KIM Item Type | Test |
| Driver | TriclinicPBCEnergyAndForces__TD_892847239811_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
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| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | TriclinicPBCEnergyAndForces_random64atom_Si__TE_571729659368_002 |
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