https://github.com/ml-evs/alexandria-optimade
https://github.com/ml-evs/alexandria-optimade
Last synced: 2 months ago
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- Host: GitHub
- URL: https://github.com/ml-evs/alexandria-optimade
- Owner: ml-evs
- Created: 2023-03-20T09:29:05.000Z (about 2 years ago)
- Default Branch: main
- Last Pushed: 2023-09-15T14:07:41.000Z (over 1 year ago)
- Last Synced: 2025-01-22T19:45:06.747Z (4 months ago)
- Language: Python
- Size: 22.5 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# DCGAT-OPTIMADE
This repo contains scripts for ingesting and serving materials stability datasets from DCGAT in the OPTIMADE format.
## Target datasets
- [ ] Schmidt *et al.*, "A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals" [10.24435/materialscloud:ka-br](https://doi.org/10.24435/materialscloud:ka-br)
- [ ] Schmidt *et al.*, "Large-scale machine-learning-assisted exploration of the whole materials space" [10.24435/materialscloud:m7-50](https://doi.org/10.24435/materialscloud:m7-50)
## Instructions
Create a fresh Python environment and install the dependencies with `pip install -r requirements.txt`