Code, Potentials, and Reference Data

Reference Publications

ænet reference

N. Artrith and A. Urban, Comput. Mater. Sci. 114 (2016) 135-150. (Editor’s Choice)

Chebyshev descriptor

N. Artrith, A. Urban, and G. Ceder, Phys. Rev. B 96 (2017) 014112.

Code Releases

The most recent public version of the ænet source code can be obtained directly from GitHub:

Major releases can also be downloaded as archives below.

ænet Version 2.0.3 (2018-06-25)

Note: This version of ænet is released under the terms of the Mozilla Public License. The MPL is compatible with the GPL of the previous release, so it should not cause any troubles migrating to the new release. In addition, the MPL allows ænet to be statically linked with closed source software.

  • New Chebyshev descriptor (see reference above);
  • Fixed a bug in the neighbor list that could result in crashes for structures containing atoms directly at the cell boundaries;

Download source code: aenet-2.0.3.tar.bz2 (2.0 MB)
Download documentation: aenet-doc-2.0.0.pdf (500 kB)
Download usage example: aenet-example-02-TiO2-Chebyshev.tar.bz2 (18 MB)

ænet Version 1.0.0 (2016-01-10)

Note: This version of ænet was released under the terms of the GNU General Public License.

Download source code: aenet-1.0.0.tar.gz (2.6 MB)
Download documentation: aenet-doc-1.0.0.pdf (731 kB)
Download usage example: aenet-example-01-TiO2.tar.bz2 (11 MB)

ANN Potentials

Publicly available ANN potentials and their references will be collected on this page.

All files provided here are compressed. Use the following command

$ tar xfvj <filename>.tar.bz2

to extract the contents.

Example: Construction and usage of an ANN potential for bulk TiO2

Note: Potentials provided in this example are compatible with ænet version 1.0.0. However, the TiO2 potential can be retrained with the most recent version of ænet following the instructions within the example.

Download: aenet-example-01-TiO2.tar.bz2 (11 MB)


TiO2 bulk structures (2016)

Every work that makes use of this data set shall cite the following reference:

N. Artrith and A. Urban, Comput. Mater. Sci. 114 (2016) 135-150.

For the TiO2 bulk data set, structural energies were obtained from density-functional theory calculations using the PBE exchange–correlation functional1 as implemented in PWSCF of the Quantum ESPRESSO package.2 Wave functions and electron densities were represented in plane wave basis sets with energy cutoffs of 40 Ry and 200 Ry, respectively, using GBRV ultrasoft pseudopotentials for the atomic core regions.3 For the Brillouin zone integration, all calculations employed gamma-centered k-point meshes with a density corresponding to 8×8×8 k-points for the primitive rutile unit cell with 6 atoms. SCF energies were generally converged to 1.0 × 10−6 Ry and the convergence threshold for variable-cell optimizations was 0.5 kbar.

1. J. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865–3868.

2. P. Giannozzi et al., J. Phys.: Condens. Matter 21 (2009) 395502.

3. K. F. Garrity, J. W. Bennett, K. M. Rabe, D. Vanderbilt, Comput. Mater. Sci. 81 (2013) 446–452.

Download data set: data-set-2016-TiO2.tar.bz2 (4.4 MB)