Allegro model for basaltic glass
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资源简介：
Training procedure for active learning run resulting in a model for basaltic glass, that is good for temperatures up to about 10000 K and pressures up to several gigapascals. Can do free surfaces, including fracture. Based on PBE-DFT from VASP. All input files for all training data is included, as well as all intermediate models in the active learning. The final model is provided in the file basalt_model_iter_27_model_0.pth for convenience. Funded by EuroHPC Joint Undertaking: EHPC-REG-2023R03-146
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Zenodo创建时间：
2025-04-04
