Add CLI for dtype & random seed; Add CHGNet & MTP model - #24
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declanwhchan wants to merge 26 commits into
Open
Add CLI for dtype & random seed; Add CHGNet & MTP model#24declanwhchan wants to merge 26 commits into
declanwhchan wants to merge 26 commits into
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Update docstring to clarify dtype casting for PyTorch modules.
declanwhchan
changed the title
declanwhchan
changed the title
…tract class and add new folder for all calculators
…stall the targeted MLFF; remove obsolete environment file
declanwhchan
changed the title
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Add CLI toggle between float32 and float64:
Add CLI option to change random seed:
Add CHGNet and MTP model for relaxations and perturbations.