CatGo brings the everyday tools of computational materials science into one workspace: an interactive 3D structure editor, CatBot for natural-language operations, a visual DAG workflow engine, ...

When use this method to calculation some material with very low thermal conductivity, maybe one can get some very strange results (the spectral heat flux will turn to negative or positive). I don't ...

Aalto University is where science and art meet technology and business. We shape a sustainable future by making research breakthroughs in and across our disciplines, sparking the game changers of ...

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Contributed by Andrei Tokmakoff; received November 9, 2022; accepted February 27, 2023; reviewed by Hashim M. Al-Hashimi, Andrew H. Marcus, and Thomas E. Ouldridge This contribution is part of the ...

The package was LAMMPS, which has been carefully engineered for over 20 years. It can parallelize cleanly across thousands of servers, and yet is so robust that I could contribute to it five years ago ...