structure.perturb(0.1)
result = relaxer.relax(structure, verbose=False)
print(f"\nCHGNet took {len(result['trajectory'])} steps. Relaxed structure:")
print(result["final_structure"])
How to get the relaxed structure, the error of 30mev/atom in the article, is it relaxed?
Proposed Solution
Hope to get the final structure of cif.
Alternatives
No response
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Problem
structure.perturb(0.1) result = relaxer.relax(structure, verbose=False) print(f"\nCHGNet took {len(result['trajectory'])} steps. Relaxed structure:") print(result["final_structure"]) How to get the relaxed structure, the error of 30mev/atom in the article, is it relaxed?
Proposed Solution
Hope to get the final structure of cif.
Alternatives
No response
Code of Conduct