From f53cba977af98cb0b9d9ea30ce48822d5c52769e Mon Sep 17 00:00:00 2001 From: Junwen Yin <39627445+junwen94@users.noreply.github.com> Date: Tue, 8 Sep 2026 13:05:49 +0100 Subject: [PATCH] docs(published-records): name the mcpnq-g1j55 section (SSSP, k-distance) Sits parallel to the (SSSP, k-index) record above -- same calculations, one expressed as a k-index and one as a k-distance. --- docs/published-records.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/published-records.md b/docs/published-records.md index b4a8cfa..b8952d3 100644 --- a/docs/published-records.md +++ b/docs/published-records.md @@ -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 | | --- | --- |