Update README.md

README.md

@@ -1,3 +1,34 @@
----
-license: mit
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+---
+license: mit
+---
+
+## 📁 **LiTEN-FF EXP: Experimental Dataset Structure**
+
+The **LiTEN-FF EXP** directory contains the raw experimental data and simulation inputs used for validating the LiTEN-FF model across multiple molecular systems and tasks.
+
+```
+LiTEN-EXP/
+│
+├── ala2_free_energy/
+├── ala3/
+├── ala4_enhance_sampling/
+├── ala5/
+├── conf_opt/
+├── conf_search/
+├── geometric_cal/
+├── H2O/
+└── TorsionNet206/
+```
+
+---
+
+### **Folder Descriptions**
+
+* **ala2_free_energy** — Raw data and scripts for free energy calculations of the alanine dipeptide system.
+* **ala3–ala5** — Molecular dynamics trajectories and conformational optimization data for tripeptide to pentapeptide systems.
+* **conf_opt** — Conformational optimization datasets, including initial and optimized geometries.
+* **conf_search** — Data for conformational search experiments performed using LiTEN-FF.
+* **geometric_cal** — Calculations of geometric and quantum-derived molecular properties (e.g., bond lengths, angles, partial charges).
+* **H2O** — Molecular dynamics simulations of liquid water for performance benchmarking and validation.
+* **TorsionNet206** — Reference dataset used for torsional energy calibration and cross-validation against high-level quantum chemical data.
+