Update README.md

README.md

@@ -1,8 +1,20 @@
+---
+language:
+- en
+tags:
+- physics
+- materials
+- science
+- chemistry
+pretty_name: LMX Dataset
+size_categories:
+- 10K<n<100K
+---
 # My-MLIAP-Dataset: Train/Val/Test extxyz for <system/domain>
 
-**Pretty name:** My MLIAP Dataset  
+**Pretty name:** LMX Dataset  
 **Tags:** materials-science, atomistic-simulations, extxyz, ase, mliap  
-**License:** CC-BY-4.0  
+**License:**  
 **Dataset type:** splits (train/val/test)
 
 ## Summary
@@ -10,13 +22,13 @@ This dataset provides three `.extxyz` splits (train/val/test) for training and b
 
 - **Format:** ASE/EXTXYZ with keys: `REF_energy`, `REF_forces`, `REF_stress`
 - **Units:** energy (eV), forces (eV/Å), stress (eV/ų)
-- **Systems:** <brief description, e.g., perovskites ABO3, Li-containing oxides, ...>
-- **Provenance:** <DFT/MD details: functional, code, cutoffs, k-points, thermostat/barostat, etc.>
+- **Systems:** Halide-based Solid electrolytes
+- **Provenance:** DFT/MD details: functional, code, cutoffs, k-points, thermostat/barostat, etc.
 
 ## Files
-- `data/train.extxyz` — <N_train> frames
-- `data/val.extxyz` — <N_val> frames
-- `data/test.extxyz` — <N_test> frames
+- `data/train.extxyz` — <1> frames
+- `data/val.extxyz` — <1> frames
+- `data/test.extxyz` — <1> frames
 - `index.json` — split counts, checksums, and schema
 
 ### Schema (per-frame)
@@ -32,9 +44,9 @@ This dataset provides three `.extxyz` splits (train/val/test) for training and b
 ```python
 from huggingface_hub import snapshot_download
 local_dir = snapshot_download(
-    repo_id="<your-username>/my-mliap-dataset",
+    repo_id="cparidaAI/LMX_dataset",
     repo_type="dataset",
-    local_dir="my-mliap-dataset",
+    local_dir="dataset",
     local_dir_use_symlinks=False
 )
 ```
@@ -49,7 +61,7 @@ train = read('hf://datasets/<your-username>/my-mliap-dataset/data/train.extxyz',
 ```python
 from huggingface_hub import hf_hub_download
 path = hf_hub_download(
-    repo_id="<your-username>/my-mliap-dataset",
+    repo_id="cparidaAI/LMX_dataset",
     repo_type="dataset",
     filename="data/train.extxyz"
 )
@@ -63,13 +75,13 @@ train = read(path, ':')
 - Recommended metrics: energy MAE (meV/atom), force MAE (meV/Å), virial/stress MAE (GPa or eV/ų).
 
 ## Provenance & generation
-- **Code:** <e.g., VASP/PBE or CP2K/R2SCAN, etc.>
-- **Settings:** <ENCUT, K-mesh, smearing, thresholds, etc.>
-- **MD Sampling:** <NVT/NPT, T/P ranges, timesteps>
-- **Post-processing:** <relaxations, filters, deduplication, unit conversions>
+- **Code:** VASP/PBE
+- **Settings:** ENCUT, K-mesh, smearing, thresholds, etc.
+- **MD Sampling:** NVT/NPT, T/P ranges, timesteps
+- **Post-processing:** relaxations, filters, deduplication, unit conversions
 
 ## License
-This dataset is released under **CC-BY-4.0**. See `LICENSE`.
+This dataset is released under **will be here**. See `LICENSE`.
 
 ## How to cite
 Please cite:
@@ -80,4 +92,4 @@ Please cite:
 - v1.0.0 — initial release.
 
 ---
-**Contact:** <name, affiliation, email or GitHub handle>
+**Contact:** Chiku Parida, DTU Energy,