azurezebra Goto Github PK
Name: Abu Zubair
Type: User
Bio: Graduate Student at UT Austin Computational Materials Science Applied Math
Location: Austin, TX
Name: Abu Zubair
Type: User
Bio: Graduate Student at UT Austin Computational Materials Science Applied Math
Location: Austin, TX
Grain Growth has been modelled using Monte-Carlo, for n-Potts and Ising model in C, the output can be simulated in Matlab
Abu Zubair's (az9665) CSE 392 HW Repo
interpolate POSCAR with Selective Dynamics for VASP NEB calculation
Given a POSCAR file, the python script will genearte a new POSCAR file populated with water (or other molecule, modify code). Currently, it (The preliminary version) doesn't account for molecules being present in the original POSCAR; leading to overlap of molecules
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