【Hackathon 10th Spring No.9】NewtonNet模型复现

[r-cloudforge]

通过迁移 https://github.com/THGLab/NewtonNet 项目实现 NewtonNet 的PaddlePaddle版本复现。

主要改动

1. 新增 ppmat/models/newtonnet/ 模型目录 — 完整的NewtonNet等变力场模型实现
2. 新增 interatomic_potentials/configs/newtonnet/ 训练配置
3. 新增 test/newtonnet/ 测试代码 — 8个单元测试，覆盖能量预测、力计算、等变性验证

模型特性

• 等变神经网络力场，基于牛顿运动方程
• Bessel基径向嵌入 + 多项式截断函数
• 能量守恒力预测（通过自动微分）
• 支持PBC周期性边界条件
• 基于PaddleMaterials标准API：forward(data) → {"loss_dict", "pred_dict"}
• 已注册到 ppmat/models/__init__.py

测试

cd test && python -m pytest newtonnet/ -v
# 8 passed

与现有PR #262的区别

本PR完全集成到PaddleMaterials框架中：

• 遵循 ppmat/models/ 标准目录结构
• 使用 build_model(cfg) 工厂函数构建
• 包含完整的单元测试套件
• 包含标准训练配置YAML

参考链接

• 原始论文: https://pubs.rsc.org/en/content/articlelanding/2022/dd/d2dd00008c
• 原始仓库: https://github.com/THGLab/NewtonNet (MIT License)
• Hackathon Issue: 【Hackathon 10th】开源贡献个人挑战赛 · 春节特别季 Paddle#77429

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