Nature

Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry

Graph deep learning models, which incorporate a natural inductive bias for atomic structures, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library ...
Nature

From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows

The advent of machine learning interatomic potentials (MLPs) is revolutionising the field of computational materials science, enabling simulations of large systems and complex material properties with ...
C&EN

TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. You are free to share(copy and redistribute) this ...
C&EN

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

Samara Center for Theoretical Material Science (SCTMS) Samara State Technical University, Molodogvardeyskaya Street 244, Samara 443100, Russian Federation Samara University, Ac. Pavlov Street 1, ...