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Temperature ramping AIMD simulation of H2O (mp-697111), taken from 0 K to 300 K over 10ps.
We had this idea before too, but cool to see Claude agrees. A lot of what we're trying to accomplish with this project requires a room temperature material. As comprehensive as Materials Project may b
Sharing some things I'm learning as I work on temperature ramping simulations. The goal of these simulations is to learn how a material's lattice changes with temperature, as thermal expansion, decomp
2025-01-03