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Open-source software unlocks rapid DNA structure generation and analysis in one workflow

Computational chemists at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences have developed a comprehensive software suite to create accurate models of DNA in biomolecular ...
Nature

Automated generation of structure datasets for machine learning potentials and alloys

Machine learning interatomic potentials (MLIP) are a topic of very active research, promising to bring the high accuracy of electronic structure methods to large space and long time scales previously ...
Nature

Graph embedding tensor: unifying topological description, symmetry detection, and structure generation for two-dimensional carbon allotropes

Graphene stands as the ultimate atomically thin two-dimensional material, consisting of a single atomic layer of carbon atoms arranged in a hexagonal honeycomb lattice 1. As the archetypal 2D material ...