zenodoopen
DFT, potential optimization and LAMMPS MD data for BaZrO3
<p>Data generated as part of the Automated Potential Development (APD) workflow applied to BaZrO3. Includes: CASTEP DFT data, including the original molecular dynamics (MD) and also query-by-committee single-shot calculations; potential optimization jobs using MEAMfit; and LAMMPS MD simulations.</p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0
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