MXtalTools: A Toolkit for Machine Learning on Molecular Crystals

arXiv — cs.LGWednesday, November 26, 2025 at 5:00:00 AM
  • MXtalTools has been introduced as a flexible Python package designed for data-driven modeling of molecular crystals, enhancing machine learning applications in the molecular solid state. The toolkit includes utilities for dataset curation, model training, crystal parameterization, and high-throughput modeling using CUDA acceleration.
  • This development is significant as it provides researchers with a powerful tool to streamline the modeling process of molecular crystals, potentially accelerating advancements in materials science and related fields through improved data analysis and machine learning capabilities.
— via World Pulse Now AI Editorial System

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