Upload 3 files

.gitattributes

@@ -33,3 +33,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+input_pretrain.json filter=lfs diff=lfs merge=lfs -text

DPA-3.2-5M.pt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fe620704a11022c4abaeeed4865da6c60ec80c3daa4be6926d4e7966e6ab923f
+size 64800654

input_finetune.json

@@ -0,0 +1,105 @@
+{
+  "_comment": "that's all",
+  "model": {
+    "type_map": [
+      "O",
+      "H"
+    ],
+    "descriptor": {
+      "type": "dpa3",
+      "repflow": {
+          "n_dim": 128,
+          "e_dim": 64,
+          "a_dim": 32,
+          "nlayers": 24,
+          "e_rcut": 6.0,
+          "e_rcut_smth": 5.3,
+          "e_sel": 1200,
+          "a_rcut": 4.0,
+          "a_rcut_smth": 3.5,
+          "a_sel": 300,
+          "axis_neuron": 4,
+          "skip_stat": true,
+          "a_compress_rate": 1,
+          "a_compress_e_rate": 2,
+          "a_compress_use_split": true,
+          "update_angle": true,
+          "smooth_edge_update": true,
+          "edge_use_dist": true,
+          "use_dynamic_sel": true,
+          "sel_reduce_factor": 10.0,
+          "use_env_envelope": true,
+          "update_style": "res_residual",
+          "update_residual": 0.1,
+          "update_residual_init": "const"
+      },
+      "activation_function": "custom_silu:3.0",
+      "precision": "float32",
+      "use_tebd_bias": false,
+      "concat_output_tebd": false
+    },
+    "fitting_net": {
+      "neuron": [
+          240,
+          240,
+          240
+      ],
+      "numb_fparam": 2,
+      "default_fparam": [
+          0.0,
+          1.0
+      ],
+      "activation_function": "custom_silu:3.0",
+      "resnet_dt": true,
+      "precision": "float32",
+      "dim_case_embd": 23,
+      "seed": 1,
+      "_comment": " that's all"
+    },
+    "_comment": " that's all"
+  },
+  "learning_rate": {
+    "type": "exp",
+    "decay_steps": 5000,
+    "start_lr": 0.001,
+    "stop_lr": 3e-5,
+    "_comment": "that's all"
+  },
+  "loss": {
+    "type": "ener",
+    "start_pref_e": 0.2,
+    "limit_pref_e": 20,
+    "start_pref_f": 100,
+    "limit_pref_f": 60,
+    "start_pref_v": 0.02,
+    "limit_pref_v": 1,
+    "_comment": " that's all"
+  },
+  "training": {
+    "stat_file": "./dpa3.hdf5",
+    "training_data": {
+      "systems": [
+        "../data/data_0",
+        "../data/data_1",
+        "../data/data_2"
+      ],
+      "batch_size": 1,
+      "_comment": "that's all"
+    },
+    "validation_data": {
+      "systems": [
+        "../data/data_3"
+      ],
+      "batch_size": 1,
+      "_comment": "that's all"
+    },
+    "numb_steps": 1000000,
+    "warmup_steps": 0,
+    "gradient_max_norm": 5.0,
+    "seed": 10,
+    "disp_file": "lcurve.out",
+    "disp_freq": 100,
+    "save_freq": 2000,
+    "_comment": "that's all"
+  }
+}

input_pretrain.json

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0a5ede12ed77a2f139eda9d0648a837230b8e89adb014c8ae02a54835421fb8a
+size 20062016