InvDesFlow-AL(Low-Formation-Materials)
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We released a dataset of 577,113 DFT-relaxed crystal structures via the InvDesFlow-AL framework through 5 active learning iterations. It combined a fine-tuned generator, DPA-2 potential, and FormEGNN predictor. Only structures with low formation energies (|F| < 10⁻⁴ eV/Å) and successful force convergence were kept. The generator focused on compositional uniqueness and stability, producing diverse materials, including high-entropy alloy candidates. Formation energies decreased from -1.14 eV to -3.77 eV across iterations.
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Zenodo创建时间：
2025-04-15
