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Search results for crystal vasp

5 search results found

Periodic_nbo ⭐ 18

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Vasp Tools ⭐ 8

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

cif2cell compatible with Python 3+

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

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