Update README.md

README.md

@@ -17,20 +17,28 @@ All data in this repository were generated using Density Functional Theory (DFT)
 
 * System Scale: The dataset covers a wide range of molecular sizes, featuring atomic systems with up to 1,200 atoms, making it uniquely suited for developing scalable models for macromolecular systems.
 
+* Data Samples: 677,753.
+
 ### Dataset Components
 The dataset consists of three primary compressed archives, each catering to different aspects of macromolecular force field modeling:
 
 1. deshaw_protein.tar.gz
 
-This subset contains protein structures and conformational data extracted from the DE Shaw Research molecular dynamics trajectories [1]. It provides high-fidelity biological samples essential for evaluating the model's ability to generalize across complex protein folding and fluctuation landscapes.
+  This subset contains protein structures and conformational data extracted from the DE Shaw Research molecular dynamics trajectories [1]. It provides high-fidelity biological samples essential for evaluating the model's ability to generalize across complex protein folding and fluctuation landscapes.
+  * Average molecule size: 1065
+  * Samples: 42,763
 
 2. di_molecule_interaction.tar.gz
 
-This dataset focuses on non-bonded interactions. It was constructed by systematically increasing the distance between two distinct molecules (dimers). It is specifically designed to benchmark long-range interaction modeling, capturing how energy and forces decay as a function of intermolecular separation.
+  This dataset focuses on non-bonded interactions. It was constructed by systematically increasing the distance between two distinct molecules (dimers). It is specifically designed to benchmark long-range interaction modeling, capturing how energy and forces decay as a function of intermolecular separation.
+  * Average molecule size: 79
+  * Samples: 504,990
 
 3. md_traj.tar.gz
 
-This file contains various molecular dynamics (MD) trajectories generated in-house. It includes a diverse set of chemical systems (e.g., NaCl in water) used to train and validate the model's stability and accuracy in simulating temporal evolution and thermodynamic properties.
+  This file contains various molecular dynamics (MD) trajectories generated in-house. It includes a diverse set of chemical systems (e.g., NaCl in water) used to train and validate the model's stability and accuracy in simulating temporal evolution and thermodynamic properties.
+  * Average molecule size: 525
+  * Samples: 130,000
 
 ### How-to Load
 The data is stored in **LMDB** format. Using the `md_traj` data as an example, you can load the data as follows: