Dataset and pretrained MLIP for dynamics of CO on Ru(0001)
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下载链接：
https://zenodo.org/record/14589353
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资源简介：
ru_co_0.extxyz is the dataset containing 9762 structures of Ru surface with different coverages of CO. Energies and forces calsulated with the Vienna ab-initio simulation package (VASP) version and the structures generated in a velocity rescaling dynamics with temperatures ranging from 300 K to 3000 K and the CO surface coverage between 0.11 ML and 2 ML (mono-layer).
The dataset was used to train the model using the sub.yaml Allegro training script, it contains all the hyperparameters used to create the model.
model is a deployed Allegro (NequIP package) model in the TorchScript format.
The version of all necessary packages:
- ase 3.22.1
- nequip 0.5.6
- python 3.10.9
- torch 1.12.1
创建时间：
2025-01-06
