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