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.gitattributes

@@ -59,3 +59,4 @@ dft_deltaG_benchmark/4%_vacancy_100kps_QR/site_040/OUTCAR filter=lfs diff=lfs me
 dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_001/OUTCAR filter=lfs diff=lfs merge=lfs -text
 dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_004/OUTCAR filter=lfs diff=lfs merge=lfs -text
 dft_deltaG_benchmark/50kps_QR_3%_vacancy/site_007/OUTCAR filter=lfs diff=lfs merge=lfs -text
+data/train.extxyz filter=lfs diff=lfs merge=lfs -text

data/split_manifest.json

@@ -0,0 +1,23 @@
+{
+  "dataset_split": {
+    "train": {
+      "file": "train.extxyz",
+      "description": "Training set. 90% of this file is used for actual training; the remaining 10% is automatically held out as the validation set by the MACE run_train script."
+    },
+    "validation": {
+      "file": "train.extxyz",
+      "fraction": 0.10,
+      "source": "automatic",
+      "description": "Validation split is not a separate file. It is carved out automatically from train.extxyz by MACE at training time, controlled by the --valid_fraction=0.10 argument in the training bash script."
+    },
+    "test": {
+      "file": "test.extxyz",
+      "source": "manual",
+      "description": "Independent test set, collected and set aside separately. Not derived from train.extxyz"
+    }
+  },
+  "notes": [
+    "valid_fraction=0.10 in fine_tune.sh determines the validation split size (10% of train.extxyz).",
+    "test.extxyz is a standalone holdout set, kept fully separate from the train/validation split."
+  ]
+}

data/train.extxyz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:de4379b2e702d4fc6e6755ab3729d238d7e46849b139932a652f9833b1fea249
+size 48135894