lingcon/LiTEN-FF-Experimental-Dataset-Structure

📁 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/

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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.