https://github.com/jageo/phonons_gaps_silicon
Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"
Science Score: 36.0%
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○.zenodo.json file
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Found 2 DOI reference(s) in README -
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Low similarity (8.6%) to scientific vocabulary
Repository
Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"
Basic Info
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Metadata Files
README.md
Repository to reproduce "Combining phonon accuracy with high transferability in Gaussian approximation potential models"
The following Python packages have been used to produce the data: The first five can be installed via conda/pip, the other one has to be installed manually.
pymatgen 2019.12.22
Atomic Simulation Environment (ASE) 3.19.0
phonopy 2.4.2
phono3py 1.18.2
quippy (including the GAP code, development version of 10 Jan 2020, see https://github.com/libAtoms/QUIP for help with the installation)
You have to download all potentials from zenodo.org (https://doi.org/10.5281/zenodo.3924402), unzip the files and adapt the filepaths in the two scripts of the folder accordingly. Please make sure that they are correct. Otherwise, the code won't work.
To test the the core class of the code, you have to add the FakeCalculator.py to core from the following repo: https://github.com/JaGeo/FakeCalculator/ (https://zenodo.org/record/3888134)
This code is licensed under a BSD 3-Clause License.
Owner
- Name: J. George
- Login: JaGeo
- Kind: user
- Location: Berlin, Germany
- Company: Federal Institute for Materials Research and Testing
- Website: jageo.github.io
- Twitter: MolecularXtal
- Repositories: 10
- Profile: https://github.com/JaGeo
(Computational) Chemist. Junior Group Leader at BAM and at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen.
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