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Finished a couple basic simulations:
Temperature ramping AIMD simulation of NaCL (mp-22851), taken from 0 K to 300 K over 10ps.
https://next-gen.materialsproject.org/materials/mp-22851
MLIP model: M3GNet
Friction: 0.01 / units.fs
Time step: 1.0 * units.fs
Steps: 15000 -> 15ps
Temperature range: 0 K to 300 K
Temperature ramp duration: 10ps
Supercell: 3x3x3
Pretty unexciting. Not sure what I expected but it pretty much maintains the same structure the whole temperature range, which makes sense for NaCl which has a melting point of 801°C. There is an interesting effect from the initialized structure to the first frame (1ps in, 1000 time steps), where the supercell is relaxing into a more stable configurations. Maybe this is a step we should do before starting to ramp up the temperature? The unit cell is relaxed, but does that not necessitate a supercell being relaxed too?
Visualization created using .traj outputs of ASE MD simulation
Past 9ps, ~250 K, the temperature evolution of the material starts to get a little shaky. The environment reaches 300 K at 10ps so 10ps to 15ps is all at 300 K, but clearly it never reached any real equilibrium with temperature fluctuations of ~50 K still.
Langevin temperature ramp over 10ps from 0 K to 300 K on a 3x3x3 supercell of NaCl
Trajectories file
Molecular dynamics simulation temperature ramping NaCl 3x3x3 supercell from 0 K to 300 K
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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