updated croissant, added train_plus_val.xyz

datasets/xyz/train_plus_val.xyz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:44a43e8d635cd234ccc085f57ff794e5d58856052038bdd7962a51a448af5a08
+size 471461459

meta_data/croissant.json

@@ -52,18 +52,18 @@
       "@id": "repo",
       "name": "repo",
       "description": "The Hugging Face git repository.",
-      "contentUrl": "https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxene/tree/refs%2Fconvert%2Fparquet",
+      "contentUrl": "https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes/tree/refs%2Fconvert%2Fparquet",
       "encodingFormat": "git+https",
       "sha256": "https://github.com/mlcommons/croissant/issues/80"
     }
   ],
   "recordSet": [],
   "conformsTo": "http://mlcommons.org/croissant/1.1",
-  "name": "catalyst_mxene",
+  "name": "catalyst_mxenes",
   "description": "Dataset associated with the article: Benchmark Dataset for Catalysis on 2D MXenes. The dataset contains computational catalyst data for MXene structures, including first-principles simulation results intended for machine learning benchmarks.",
   "alternateName": [
-    "CatalystAnonymous/catalyst_mxene",
-    "catalyst_mxene"
+    "CatalystAnonymous/catalyst_mxenes",
+    "Catalys_mxenes"
   ],
   "creator": {
     "@type": "Person",
@@ -74,10 +74,12 @@
     "English",
     "cc-by-nc-sa-4.0",
     "10K<n<100K",
-    "🇺🇸 Region: US"
+    "🇺🇸 Region: US",
+    "MLIP",
+    "2DMxenes"
   ],
-  "license": "https://choosealicense.com/licenses/cc-by-nc-sa-4.0/",
-  "url": "https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxene",
+  "license": "https://creativecommons.org/licenses/by-nc-sa/4.0/",
+  "url": "https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes",
   "rai:dataLimitations": "The dataset is limited to adsorption on MXenes with a Ti$_2$C backbone, terminated by O and/or OH groups at varying surface coverages. The considered chemical reactions are restricted to those involving CO$_2$, H$_2$, H$_2$O, and HCOOH, including adsorbed reaction intermediates such as HCOO$^-$ and COOH$^-$. ",
   "rai:dataBiases": "The dataset reflects the sampling strategy, structural prototypes, adsorbate choices, simulation settings, and preprocessing choices used during construction. This may bias models toward the represented MXene compositions, surface configurations, and first-principles calculation conditions.",
   "rai:personalSensitiveInformation": "The dataset does not contain personal or sensitive information.",

meta_data/croissant.py

@@ -42,7 +42,7 @@ df.to_parquet("metadata.parquet", index=False)
 
 
 # --- Fetch Croissant metadata from Hugging Face ---
-url = "https://huggingface.co/api/datasets/ResearchMonkey/catalyst_mxene/croissant"
+url = "https://huggingface.co/api/datasets/CatalystAnonymous/catalyst_mxenes/croissant"
 response = requests.get(url)
 response.raise_for_status()
 data = response.json()