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 | | --- | --- |