Published October 27, 2017
| Version v3
Dataset
Restricted
Supplementary data: "Challenges in automated high-throughput ab initio thermodynamics of magnetic high-entropy alloys"
Creators
- 1. University of Turku, Turku, Finland
- 2. Royal Institute of Technology, Stockholm, Sweden
- 3. Tampere University of Technology, Tampere, Finland
Description
These supplementary data contain input and output files of EMTO density-functional theory (DFT) calculations and IPython/Jupyter notebooks that were used in analyzing the data for the paper "Challenges in automated high-throughput ab initio thermodynamics of magnetic high-entropy alloys".
The data are organized as follows:
- alloy_discovery folder contains the analysis notebooks and the processed EMTO DFT output data in a h5 database.
- An installation of Python and Jupyter notebooks is required to run the notebooks. A recommended way of installing them is the Anaconda Python distribution: https://www.anaconda.com/download/
- It is recommended to first run the Requirements notebook, which checks what Python dependencies are needed to be downloaded.
- DFT output data is stored as an HDF5 database is located in the results subfolder.
- Figures generated with the notebooks are located in the figures subfolder.
- output_files folder contains raw output files of EMTO DFT calculations.
- input_files folder contains raw input files that were used in the EMTO DFT calculations.