Data of MTP for the Ti-Al system
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https://figshare.com/articles/dataset/Data_of_MTP_for_the_Ti-Al_system/24079611
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资源简介：
Data related to our work of "Machine Learning Moment Tensor Potential for Modelling Dislocation and Fracture in L10-TiAl and D019-Ti3Al Alloys" published at https://arxiv.org/abs/2305.11825. The shared data includes:
1. Two MTPs trained in this work. The "fitted.mtp" is trained with all training data including surface structures. The "fitted.bulk.mtp" is trained without surface structures.
2. Two sets for training data with and without surface structures. The json files can be loaded with monty python package. For example, "from monty.serialization import loadfn; energies = loadfn('train_energies.json')" in a python script.
3. An example python jupyter notebook for the generation of the five groups of training structures. This notebook can be viewed online as well.
创建时间：
2023-09-04
