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The LeMatBulk dataset is a materials science and chemistry dataset that includes several configurations (such as compatible_pbe, compatible_pbesol, compatible_scan, non_compatible) and encompasses various chemical structure features such as elements, chemical formulas, lattice vectors, and energy properties. The dataset is intended to support materials science research, particularly in the context of density functional theory (DFT) calculations. It contains subsets filtered for compatibility according to different DFT functionals and pseudopotentials. The dataset also describes methods for ensuring compatibility and deduplication of entries. Distributed under the CC‑BY‑4.0 license, it can be downloaded from the Hugging Face datasets library and used in Python.
