| # MatterSim 微调基础配置 | |
| # 请复制此文件后，修改下方带 "TODO:" 标记的路径为你本地实际路径。 | |
| # 数据路径（TODO: 修改为你的训练数据路径） | |
| # 示例使用仓库自带的 data/high_level_water.xyz | |
| train_data_path: ../data/high_level_water.xyz | |
| # 验证数据路径，不需要可保持 null（TODO: 按需修改） | |
| valid_data_path: null | |
| # checkpoint 路径（TODO: 修改为你的预训练模型路径） | |
| # 示例使用仓库自带的 weight/mattersim-v1.0.0-1M.pth | |
| checkpoint: ../weight/mattersim-v1.0.0-1M.pth | |
| # 输出设置 | |
| save_path: ./results/mattersim | |
| run_name: onescience-mattersim | |
| # 训练超参数 | |
| epochs: 1 | |
| batch_size: 16 | |
| lr: 2.0e-4 | |
| seed: 42 | |
| # 设备：cuda 或 cpu，留空则自动检测 | |
| device: cuda | |
| # 训练目标 | |
| cutoff: 5.0 | |
| threebody_cutoff: 4.0 | |
| include_forces: true | |
| include_stresses: false | |
| # 损失权重 | |
| force_loss_ratio: 1.0 | |
| stress_loss_ratio: 0.1 | |
| # 保存与早停 | |
| save_checkpoint: true | |
| ckpt_interval: 10 | |
| early_stop_patience: 10 | |
| # 重新归一化（可选） | |
| re_normalize: false | |