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model card: add UQ and Kokkos columns to model tables

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  1. README.md +40 -34
README.md CHANGED
@@ -20,6 +20,12 @@ The model tables and usage notes below are adapted from the
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  > **Use the "Full Name" column** to refer to a model in LAMMPS and ASE.
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  ## License
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  **All GRACE models distributed in this repository are released under the Academic Software
@@ -46,19 +52,19 @@ They offer the best balance of structural robustness (from SMAX) and high-precis
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  #### Single-layer, local models
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- | Model Name | Full Name | Size | ΞΊ_SRME | Description |
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- | :---- | :---- | :---- | :---- | :---- |
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- | GRACE-1L-SMAX-L | GRACE-1L-SMAX-large | large | 0.696 | Single-layer local (SMAX) |
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- | **GRACE-1L-SMAX-OMAT-L** | **GRACE-1L-SMAX-OMAT-large** | **large** | 0.338 | **Single-layer local (SMAX + OMat24)** |
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  #### Two-layer, semilocal models
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- | Model Name | Full Name | Size | ΞΊ_SRME | Description |
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- | :---- | :---- | :---- | :---- | :---- |
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- | GRACE-2L-SMAX-M | GRACE-2L-SMAX-medium | medium | 0.469 | Two-layer semi-local (SMAX) |
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- | GRACE-2L-SMAX-L | GRACE-2L-SMAX-large | large | 0.444 | Two-layer semi-local (SMAX) |
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- | **GRACE-2L-SMAX-OMAT-M** | **GRACE-2L-SMAX-OMAT-medium** | **medium** | 0.197 | **Two-layer semi-local (SMAX + OMat24)** |
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- | **GRACE-2L-SMAX-OMAT-L** | **GRACE-2L-SMAX-OMAT-large** | **large** | 0.191 | **Two-layer semi-local (SMAX + OMat24)** |
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  ## OMAT models
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@@ -70,23 +76,23 @@ All models listed use a fixed **6 Γ… cutoff**.
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  #### Single-layer, local models
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- | Model Name | Full Name | Size | ΞΊ_SRME | Description |
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- |:---|:---|:---|:---|:---|
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- | **GRACE-1L-OMAT** | GRACE-1L-OMAT | small | 0.398 | Single-layer local |
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- | GRACE-1L-OMAT-M-base | GRACE-1L-OMAT-medium-base | medium | 0.380 | Single-layer local (base) |
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- | **GRACE-1L-OMAT-M** | GRACE-1L-OMAT-medium-ft-E | medium | 0.417 | Single-layer local (finetuned on energy) |
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- | GRACE-1L-OMAT-L-base | GRACE-1L-OMAT-large-base | large | **0.354** | Single-layer local (base) |
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- | **GRACE-1L-OMAT-L** | GRACE-1L-OMAT-large-ft-E | large | 0.383 | Single-layer local (finetuned on energy) |
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  #### Two-layer, semilocal models
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- | Model Name | Full Name | Size | ΞΊ_SRME | Description |
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- |:---|:---|:---|:---|:---|
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- | **GRACE-2L-OMAT** | GRACE-2L-OMAT | small | 0.288 | Two-layer semi-local |
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- | GRACE-2L-OMAT-M-base | GRACE-2L-OMAT-medium-base | medium | 0.212 | Two-layer semi-local (base) |
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- | **GRACE-2L-OMAT-M** | GRACE-2L-OMAT-medium-ft-E | medium | 0.217 | Two-layer semi-local (finetuned on energy) |
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- | GRACE-2L-OMAT-L-base | GRACE-2L-OMAT-large-base | large | **0.165** | Two-layer semi-local (base) |
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- | **GRACE-2L-OMAT-L** | GRACE-2L-OMAT-large-ft-E | large | 0.186 | Two-layer semi-local (finetuned on energy) |
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  ## OAM models
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@@ -96,19 +102,19 @@ These models are first pre-trained on **OMat24** and then fine-tuned on a combin
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  #### Single-layer, local models
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- | Model Name | Full Name | Size | F1 | ΞΊ_SRME | Description |
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- | :--- |:---| :--- |:---|:---| :--- |
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- | GRACE-1L-OAM | GRACE-1L-OAM | small | 0.824 | 0.516 | Single-layer local |
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- | GRACE-1L-OAM-M | GRACE-1L-OMAT-medium-ft-AM | medium | 0.800 | 0.411 | Single-layer local |
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- | GRACE-1L-OAM-L | GRACE-1L-OMAT-large-ft-AM | large | 0.815 | **0.377** | Single-layer local |
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  #### Two-layer, semilocal models
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- | Model Name | Full Name | Size | F1 | ΞΊ_SRME | Description |
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- | :--- |:--- | :--- |:---| :--- | :--- |
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- | GRACE-2L-OAM | GRACE-2L-OAM | small | 0.880 | 0.294 | Two-layer semi-local |
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- | GRACE-2L-OAM-M | GRACE-2L-OMAT-medium-ft-AM | medium | 0.881 | 0.200 | Two-layer semi-local |
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- | GRACE-2L-OAM-L | GRACE-2L-OMAT-large-ft-AM | large | 0.889 | **0.168** | Two-layer semi-local |
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  ---
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  > **Use the "Full Name" column** to refer to a model in LAMMPS and ASE.
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+ The **UQ** and **Kokkos** columns indicate, per model:
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+
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+ - **UQ** β€” the distributed SavedModel ships with an uncertainty-quantification head
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+ (and the checkpoint includes `gmm_artifacts.npz`).
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+ - **Kokkos** β€” the model archive bundles `kokkos.npz` for LAMMPS-Kokkos deployment.
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+
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  ## License
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  **All GRACE models distributed in this repository are released under the Academic Software
 
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  #### Single-layer, local models
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+ | Model Name | Full Name | Size | ΞΊ_SRME | UQ | Kokkos | Description |
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+ | :---- | :---- | :---- | :---- | :---- | :---- | :---- |
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+ | GRACE-1L-SMAX-L | GRACE-1L-SMAX-large | large | 0.696 | β€” | β€” | Single-layer local (SMAX) |
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+ | **GRACE-1L-SMAX-OMAT-L** | **GRACE-1L-SMAX-OMAT-large** | **large** | 0.338 | β€” | β€” | **Single-layer local (SMAX + OMat24)** |
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  #### Two-layer, semilocal models
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+ | Model Name | Full Name | Size | ΞΊ_SRME | UQ | Kokkos | Description |
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+ | :---- | :---- | :---- | :---- | :---- | :---- | :---- |
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+ | GRACE-2L-SMAX-M | GRACE-2L-SMAX-medium | medium | 0.469 | β€” | βœ“ | Two-layer semi-local (SMAX) |
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+ | GRACE-2L-SMAX-L | GRACE-2L-SMAX-large | large | 0.444 | β€” | βœ“ | Two-layer semi-local (SMAX) |
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+ | **GRACE-2L-SMAX-OMAT-M** | **GRACE-2L-SMAX-OMAT-medium** | **medium** | 0.197 | β€” | βœ“ | **Two-layer semi-local (SMAX + OMat24)** |
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+ | **GRACE-2L-SMAX-OMAT-L** | **GRACE-2L-SMAX-OMAT-large** | **large** | 0.191 | β€” | βœ“ | **Two-layer semi-local (SMAX + OMat24)** |
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  ## OMAT models
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  #### Single-layer, local models
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+ | Model Name | Full Name | Size | ΞΊ_SRME | UQ | Kokkos | Description |
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+ |:---|:---|:---|:---|:---|:---|:---|
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+ | **GRACE-1L-OMAT** | GRACE-1L-OMAT | small | 0.398 | β€” | β€” | Single-layer local |
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+ | GRACE-1L-OMAT-M-base | GRACE-1L-OMAT-medium-base | medium | 0.380 | βœ“ | βœ“ | Single-layer local (base) |
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+ | **GRACE-1L-OMAT-M** | GRACE-1L-OMAT-medium-ft-E | medium | 0.417 | βœ“ | βœ“ | Single-layer local (finetuned on energy) |
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+ | GRACE-1L-OMAT-L-base | GRACE-1L-OMAT-large-base | large | **0.354** | βœ“ | βœ“ | Single-layer local (base) |
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+ | **GRACE-1L-OMAT-L** | GRACE-1L-OMAT-large-ft-E | large | 0.383 | βœ“ | βœ“ | Single-layer local (finetuned on energy) |
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  #### Two-layer, semilocal models
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+ | Model Name | Full Name | Size | ΞΊ_SRME | UQ | Kokkos | Description |
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+ |:---|:---|:---|:---|:---|:---|:---|
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+ | **GRACE-2L-OMAT** | GRACE-2L-OMAT | small | 0.288 | β€” | β€” | Two-layer semi-local |
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+ | GRACE-2L-OMAT-M-base | GRACE-2L-OMAT-medium-base | medium | 0.212 | βœ“ | βœ“ | Two-layer semi-local (base) |
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+ | **GRACE-2L-OMAT-M** | GRACE-2L-OMAT-medium-ft-E | medium | 0.217 | βœ“ | βœ“ | Two-layer semi-local (finetuned on energy) |
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+ | GRACE-2L-OMAT-L-base | GRACE-2L-OMAT-large-base | large | **0.165** | βœ“ | βœ“ | Two-layer semi-local (base) |
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+ | **GRACE-2L-OMAT-L** | GRACE-2L-OMAT-large-ft-E | large | 0.186 | βœ“ | βœ“ | Two-layer semi-local (finetuned on energy) |
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  ## OAM models
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  #### Single-layer, local models
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+ | Model Name | Full Name | Size | F1 | ΞΊ_SRME | UQ | Kokkos | Description |
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+ | :--- |:---| :--- |:---|:---|:---|:---| :--- |
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+ | GRACE-1L-OAM | GRACE-1L-OAM | small | 0.824 | 0.516 | β€” | β€” | Single-layer local |
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+ | GRACE-1L-OAM-M | GRACE-1L-OMAT-medium-ft-AM | medium | 0.800 | 0.411 | β€” | βœ“ | Single-layer local |
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+ | GRACE-1L-OAM-L | GRACE-1L-OMAT-large-ft-AM | large | 0.815 | **0.377** | β€” | βœ“ | Single-layer local |
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  #### Two-layer, semilocal models
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+ | Model Name | Full Name | Size | F1 | ΞΊ_SRME | UQ | Kokkos | Description |
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+ | :--- |:--- | :--- |:---|:---|:---|:---| :--- |
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+ | GRACE-2L-OAM | GRACE-2L-OAM | small | 0.880 | 0.294 | β€” | β€” | Two-layer semi-local |
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+ | GRACE-2L-OAM-M | GRACE-2L-OMAT-medium-ft-AM | medium | 0.881 | 0.200 | β€” | βœ“ | Two-layer semi-local |
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+ | GRACE-2L-OAM-L | GRACE-2L-OMAT-large-ft-AM | large | 0.889 | **0.168** | β€” | βœ“ | Two-layer semi-local |
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  ---
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