The relevant article can be found at: https://doi.org/10.1016/j.softx.2024.101958. Citation is appreciated if this repo contributes to your research. The software ...
# "python main.py --seed 303 --name smoothEnv02_8five_seed\(303\)_\(128batch_3_Poly_newEnv2_116d_update01\)dft_3D_total_energy --dataset jarvis " ...
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