Welcome to MacroDensity#
MacroDensity
is a Python package to post-process electrostatic potential and
electron density files from electronic structure calculations and plot them a number of ways, including
planar, sperical and atom centred averages.
Statement of Need#
To assess the potential utility of novel semiconducting devices (like p-n junctions, heterostructures, surface terminations), it is key to understand how the electrostatic potential and electron density change across the system. However, extraction and post-proccessing of this data from the raw output of the simulation can prove cumbersome and often requires the use of visualisation software followed by manual data extraction. This can result in bottlenecks in high throughput screening projects, where the same data extraction procedure is repeatedly applied to large databases of candidate structures.
To address this, the Macrodensity package has been developed to post-process the output of ab-initio codes like VASP
, FHI-AIMS
and GULP
.
The package contains functions to format the data from the VASP
LOCPOT
and CHGCAR
files, the FHI-AIMS
*.cube
file,
and GULP
*.out
file into physically meaningful quantities, which can then be plotted for user interpretation.
Installation#
User installation:#
MacroDensity
can be installed using pip
:
pip install macrodensity
Developer installation#
For development of MacroDensity
, you can install a copy of the package from the source directory:
git clone https://github.com/WMD-group/MacroDensity.git
cd MacroDensity
pip install -e .
Literature#
For more information on the theory behind the package, please see the following references:
General Approach: Butler, K. T., Hendon, C. H., & Walsh, A. Electronic chemical potentials of porous Metal–Organic frameworks. Journal of the American Chemical Society, 136(7), 2703–2706, 2014
- Theoretical Background:
Politzer, P., & Murray, J. S. The fundamental nature and role of the electrostatic potential in atoms and molecules. Theoretical Chemistry Accounts, 108(3), 134–142, 2002
Peressi, M., Binggeli, N. & Baldereschi, A. Band engineering at interfaces: theory and numerical experiments. Journal of Physics D: Applied Physics,31(11), 1273, 1998
- Application to MOFs:
Butler, K. T., Hendon, C. H. & Aron Walsh, A. Electronic Chemical Potentials of Porous Metal–Organic Frameworks. Journal of the American Chemical Society, 136(7), 2703–2706, 2014
Contributing#
Bugs reports, feature requests and questions#
Please use the Issue Tracker to report bugs or request new features.
Contributions to extend this package are very welcome! Please use the “Fork and Pull” workflow to do so and follow the PEP8 style guidelines.
Tests#
Unit tests are in the tests
directory and can be run from the top directory using
unittest.
Automatic testing is run on the master and develop branches using Github Actions. Please
run tests and add new tests for any new features whenever submitting pull requests.
License and citation#
MacroDensity
is made available under the MIT License.
If you use it in your research, please cite:
Method: Harnett-Caulfield, L., & Walsh, A. Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals. Journal of Chemical Physics, 155(2). 2021
Code: JOSS paper