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Save the historical results in ase database #2

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qzhu2017 opened this issue Nov 22, 2024 · 0 comments

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qzhu2017 commented Nov 22, 2024

Save the historical results in ase database format

structure information
force field info: parameters/energy

One can load the database to do the following

Filter the low-energy structures
regenerate the input file for charmm or lammps calculation

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