PaddlePaddle · learncat163 · May 27, 2026 · Jun 18, 2026 · Jun 22, 2026 · Jun 22, 2026
diff --git a/README.md b/README.md
@@ -12,65 +12,65 @@
  <img src="docs/overview_en.png" align="middle" width = "1000"/>
 <p align="left">
 
-### Core Capabilities
+### 🧩 Core Capabilities
 
 | Task | Description | Typical Applications |
 |------|-------------|---------------------|
-| **Property Prediction (PP)** | Predict material properties from structure | Formation energy, band gap, elastic moduli |
-| **Structure Generation (SG)** | Generate novel crystal structures | High-throughput screening, inverse design |
-| **Interatomic Potential (IP)** | Replace DFT with ML potentials | Molecular dynamics, large-scale simulations |
-| **Electronic Structure (ES)** | Predict electronic properties | Band structure, density of states |
+| **Property Prediction (PP)** | Predict material properties from structure | Forward design or predict formation energy, band gap, elastic moduli etc. |
+| **Structure Generation (SG)** | Generate novel crystal structures | Inverse design or structure generation |
+| **Machine Learning Interatomic Potential (MLIP)** | Surrogate Model for DFT as ML potentials | Molecular dynamics simulations |
+| **Electronic Structure (ES)** | Surrogate Model for DFT to predict physical field  | Predict electronic density |
 | **Spectrum Elucidation (SE)** | Reconstruct structures from spectra | NMR structure elucidation |
 | **Spectrum Enhancement (SPEN)** | Enhance microscopy and spectrum signals | STEM image enhancement, denoising |
 
-### Supported Materials
+### 🧱 Supported Materials
 
 - **Inorganic Crystals** - Well-supported with multiple datasets and pretrained models
 - **Organic Molecules** - Support for small molecule datasets and property prediction
 - *Polymers, catalysts, and amorphous materials are under development*
 
-### Why PaddleMaterials?
+### ✨ Why PaddleMaterials?
 
-- ✅ **Rich Pretrained Models** - 50+ pretrained models ready for inference
-- ✅ **Multi-Task Integration** - Unified framework across PP, SG, MLIP, MLES, SE, SPEN
-- ✅ **Domestic Hardware Support** - Full support for MetaX GPUs and NVIDIA GPUs
-- ✅ **Production-Ready** - Distributed training, mixed precision, checkpoint recovery
+- ✅ **Rich Pretrained Models & AI-ready Datasets** - 50+ pretrained models ready for inference and Multiple curated datasets for training
+- ✅ **Multi-Task Integration** - Unified framework across tasks of PP, SG, MLIP, ES, SE, SPEN etc.
+- ✅ **Multi-Hardware Support** - Full support for NVIDIA GPUs and MetaX GPUs and Intel CPUs
+- ✅ **Production-Ready** - Easy to use with standandlize design & distributed training, mixed precision, checkpoint recovery
 
 ### 📑 Support Tasks
 
 | Task | Description | Link |
 |------|-------------|------|
 | **Property Prediction (PP)** | Predict formation energy, band gap, elastic properties | [README](property_prediction/README.md) |
 | **Structure Generation (SG)** | Generate new crystal structures with diffusion models | [README](structure_generation/README.md) |
-| **Interatomic Potential (IP)** | DFT-accurate potentials for molecular dynamics | [README](interatomic_potentials/README.md) |
+| **Machine Learning Interatomic Potential (MLIP)** | DFT-accurate potentials for molecular dynamics | [README](interatomic_potentials/README.md) |
 | **Electronic Structure (ES)** | Predict electronic structure properties | [README](electronic_structure/README.md) |
 | **Spectrum Elucidation (SE)** | Reconstruct molecular structures from NMR spectra | [README](spectrum_elucidation/README.md) |
-| **Spectrum Enhancement (SPEN)** | Enhance microscopy and spectrum signals | [README](spectrum_enhancement/README.md) |
+| **Spectrum Enhancement (SPEN)** | Enhance microscopy and spectral signals | [README](spectrum_enhancement/README.md) |
 
-### 🎯 Available Pretrained Models
+### 🤖 Available Pretrained Models
 
 | Task | Models | Dataset |
 |------|--------|---------|
-| **Property Prediction** | MEGNet, iComformer, DimeNet++ | MP2018, MP2024, JARVIS |
-| **Structure Generation** | MatterGen, DiffCSP | MP20, ALEX |
-| **Interatomic Potentials** | CHGNet, MatterSim | MPTRJ |
-| **Electronic Structure** | InfGCN | Custom datasets |
-| **Spectrum Elucidation** | DiffNMR | MSD_NMR |
-| **Spectrum Enhancement** | SFIN | HAADF/BF STEM image datasets |
+| **Property Prediction**                       | MEGNet, iComformer, DimeNet++            | MP2018, MP2024, JARVIS |
+| **Structure Generation**                      | MatterGen, DiffCSP                       | MP20, ALEX |
+| **Machine Learning Interatomic Potential**    | CHGNet, MatterSim                        | MPTRJ |
+| **Electronic Structure**                      | InfGCN                                   | QM9_ES, MP_ES, OMol25_MC_ES |
+| **Spectrum Elucidation**                      | DiffNMR                                  | MSD_NMR |
+| **Spectrum Enhancement**                      | SFIN                                     | SFIN-HAADF/BF |
 
 Full model list: See [MODEL_REGISTRY](ppmat/models/__init__.py#L75)
 
 ---
 
-## ⚡ Get Started
+## 🚀 Get Started
 
 ### 🔧 Installation
 
 Please refer to the installation [document](Install.md) for your hardware environment. See [SupportedHardwareList](./docs/multi_device.md) for more multi-hardware adaptation information.
 
 ---
 
-### Mimi Inference
+### ⚡ Easy Inference
 
 #### Property Prediction
 
@@ -141,13 +141,15 @@ python spectrum_enhancement/predict.py
 
 ---
 
-### Train Your Own Model
+### 🏋️ Start Training
 
 For training and fine-tuning, refer to the [documentation](get_started.md).
 
 ---
 
-## 👩‍👩‍👧‍👦 Contributors & Cooperation & Community
+## 🤝 Contributors & Cooperation & Community
+
+[![Star History Chart](https://api.star-history.com/svg?repos=PaddlePaddle/PaddleMaterials&type=date&legend=top-left)](https://www.star-history.com/#PaddlePaddle/PaddleMaterilas&type=date&legend=top-left)
 
 Thanks to all contributors who have helped build PaddleMaterials！
 <a href="https://github.com/PaddlePaddle/PaddleMaterials/graphs/contributors">
@@ -156,19 +158,17 @@ Thanks to all contributors who have helped build PaddleMaterials！
 
 Thanks for the following organiziton for cooprative support!
 <p align="left">
- <img src="docs/logo_SZNL_2.jpeg" align="middle" width = "240"/>
- <img src="docs/logo_SinochemDI_2.jpeg" align="middle" width = "240"/>
- <img src="docs/logo_MetaX.png" align="middle" width = "240"/>
+ <img src="docs/logo_SZNL_2.jpeg" align="middle" width = "180"/>
+ <img src="docs/logo_SinochemDI_2.jpeg" align="middle" width = "180"/>
+ <img src="docs/logo_MetaX.png" align="middle" width = "140"/>
 <p align="left">
 
-[![Star History Chart](https://api.star-history.com/svg?repos=PaddlePaddle/PaddleMaterials&type=date&legend=top-left)](https://www.star-history.com/#PaddlePaddle/PaddleMaterilas&type=date&legend=top-left)
-
 Join the PaddleMaterials WeChat group to discuss with us!
 <p align="left">
  <img src="docs/wechat_group.png" align="middle" width = "100"/>
 <p align="left">
 
-## Contribute to PaddleMaterials
+## 🛠️ Contribute to PaddleMaterials
 
 For developer, please refer to [architecture](docs/ARCHITECTURE_ch.md).
 
@@ -193,7 +193,7 @@ PaddleMaterials is licensed under the [Apache License 2.0](LICENSE).
 
 ---
 
-## Acknowledgements
+## 🙏 Acknowledgements
 
 This repository references code from the following projects:
 

diff --git a/ppmat/metrics/__init__.py b/ppmat/metrics/__init__.py
@@ -19,6 +19,7 @@
 from ppmat.metrics.csp_metric import CSPMetric
 from ppmat.metrics.diffnmr_streaming_adapter import DiffNMRStreamingAdapter
 from ppmat.metrics.sfin_metric import SFINStreamingAdapter
+from ppmat.metrics.sun_metric_utils import SUNMetric
 
 __all__ = [
     "build_metric",
@@ -27,6 +28,7 @@
     "SFINStreamingAdapter",
     # "DiffNMRMetric",
     # "NLL", "CrossEntropyMetric", "SumExceptBatchMetric", "SumExceptBatchKL",
+    "SUNMetric",
 ]