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Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. W LML-retrain bulk MD test. ColabFit, 2023. https://doi.org/10.60732/9d48595f
Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. W LML-retrain bulk MD test. ColabFit, 2023. https://doi.org/10.60732/9d48595fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0od3fns1ap8a_0
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Dataset Name
W LML-retrain bulk MD test
Description
Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a linear-in-descriptor machine learning potential that accounts for dislocation-defect interactions in tungsten. Density functional simulations were performed using VASP. The PBE generalised gradient approximation was used to describe effects of electron exchange and correlation together with a projector augmented wave (PAW) basis set with a cut-off energy of 550 eV. Occupancies were smeared with a Methfessel-Paxton scheme of order one with a 0.1 eV smearing width. The Brillouin zone was sampled with a Monkhorst-Pack k-point grid for the 2D cluster simulations periodic along the dislocation line and a single k-point was used for the calculations with 3D spherical QM regions. The values of these parameters were chosen after a series of convergence tests on forces with a tolerance of a few meV/Å.
Dataset authors
Berk Onat, Christoph Ortner, James R. Kermode
Publication
https://doi.org/10.1016/j.actamat.2023.118734
Original data link
https://github.com/marseille-matmol/LML-retrain
License
MIT
Number of unique molecular configurations
8
Number of atoms
1996
Elements included
W
Properties included
energy, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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