v4 (uqv6) GRACE-3L release: fp32 models, checkpoints, kokkos, changelog

CHANGELOG.md

@@ -13,6 +13,27 @@ Newest release on top.
 
 ---
 
+## v4 — uq-v6 — *DEPLOYED 2026-07-06*
+
+- First **3-layer (3L)** GRACE foundation models, shipped with UQ:
+  **`GRACE-3L-OMAT-large`** (base, fitted on OMat24) and
+  **`GRACE-3L-OMAT-large-ft-AM`** (fine-tuned on sAlex+MPTraj).
+- **uqv6** UQ feature (schema 6, basis-RP **D=132**, normalize + log-norm density);
+  per-atom gamma flags both compression and stretch.
+- **fp32-only.** These models are natively fp32 (no fp64 build exists), so the bare
+  name *is* the fp32 payload — there is **no `-fp64` variant** (unlike the 18 v3
+  2L/1L models). kokkos.npz is float-promoted (fp64 storage), served separately.
+- **LAMMPS kk = `pair_style grace/3l/kk[/fp32]`** — MIXED/FP32 precision only (there
+  is no fp64 3L kk kernel). Requires the schema-6-aware build with `grace/3l/kk`
+  compiled in (its cuBLAS-sgemm selftest threshold is sized for fp32 GEMM). KK-vs-TF
+  agreement is therefore at fp32 tolerance (E ≤5e-7 eV/atom, F ≤1.5e-6 eV/Å,
+  gamma rel ≤3e-5), not the ~1e-8 of the fp64 2L/1L kk.
+- Validated (2026-07-06): KK-vs-TF (E/F/stress + gamma, both models) + quick E-nn
+  (gamma bounded, no compression blow-up).
+- Tags: `model-v4-uq-v6`, `checkpoint-v4-uq-v6`, `kk-v4-uq-v6`.
+- Supersedes the earlier upload-only, non-UQ `model-v3` ft-AM SavedModel (left in place;
+  immutable).
+
 ## v3 — uq-v6 — *DEPLOYED 2026-06-26*
 
 - All 18 foundation models rebuilt with the **uqv6** UQ feature (schema 6:

checkpoints/GRACE-3L-OMAT-large-checkpoint.tar.gz

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checkpoints/GRACE-3L-OMAT-large-ft-AM-checkpoint.tar.gz

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kokkos/GRACE-3L-OMAT-large-ft-AM-kokkos.npz

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kokkos/GRACE-3L-OMAT-large-kokkos.npz

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models/GRACE-3L-OMAT-large-ft-AM-model.tar.gz

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models/GRACE-3L-OMAT-large-model.tar.gz

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