The LeMat-Traj dataset, with 120 million atomic configurations, accelerates materials discovery via machine learning. Standardized by DFT calculations, it reduces energy/force prediction errors by 36%. It improves Matbench Discovery stability by 10%, revolutionizing materials science research.
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The Materials Square platform in fact provides extensive web-based functionalities for computational chemistry/materials research and training/education purposes, as detailed also in the following PDF brochure:
MaterialsSquare-brochure(2024).pdf (5.0 MB)
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