---
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.