MIL-120 MACE fine tune training sets and fine-tuned MACE potential
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资源简介：
This is the dataset for Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120. It includes:1. Trianing sets and validation sets as well as the final fine tuned MACE model. 2. Testing results on test sets from extra long independent MD trjectory. 3. Lammps NVT MD scripts and trajectory. 4. Lammps Hybrid MD-GCMC scripts and trajectory.
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Zenodo创建时间：
2025-10-13
