Skip to content

docs(published-records): name the mcpnq-g1j55 section (SSSP, k-distance) #51

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
junwen94 merged 1 commit into from
Sep 8, 2026
Merged

docs(published-records): name the mcpnq-g1j55 section (SSSP, k-distance) #51

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 4 additions & 3 deletions docs/published-records.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -37,15 +37,16 @@ rather than assuming.
See [convergence criteria](reference/convergence.md) for how labels are assigned,
and the record's own `README.md` for the full definition and reproduction code.

## Full DFT dataset for the k-mesh paper
## Quantum ESPRESSO no-spin SCF calculations (SSSP, k-distance)

[`mcpnq-g1j55`](https://data-collections.psdi.ac.uk/records/mcpnq-g1j55) ·
CC BY 4.0

The complete DFT data behind *Automatic generation of input files with optimised
k-point meshes for Quantum ESPRESSO self-consistent field total energy
calculations* — the training set for the paper's machine-learning models. Not a
convergence-label table: it is the raw per-calculation dump.
calculations* — the training set for the paper's machine-learning models. Same
family of calculations as the k-index record above, expressed as a k-distance,
and it is the raw per-calculation dump rather than a convergence-label table.

| File | Contents |
| --- | --- |
Expand Down