Tutorials_Libra/12_molecular_builders/1_crystal_and_qd_builder at master · compchem-cybertraining/Tutorials_Libra · GitHub

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CdSe-qd-capped.ent		CdSe-qd-capped.ent
CdSe-qd-capped.png		CdSe-qd-capped.png
CdSe-qd-uncapped.ent		CdSe-qd-uncapped.ent
CdSe-qd-uncapped.png		CdSe-qd-uncapped.png
CdSe.xyz		CdSe.xyz
README.md		README.md
Si.xyz		Si.xyz
cdse-20.png		cdse-20.png
cdse_15.png		cdse_15.png
cdse_15.xyz		cdse_15.xyz
cdse_25.png		cdse_25.png
cdse_25.xyz		cdse_25.xyz
cdse_35.png		cdse_35.png
cdse_35.xyz		cdse_35.xyz
elements.dat		elements.dat
frag1.pdb		frag1.pdb
perov_madjet-1.ent		perov_madjet-1.ent
perov_madjet-2.ent		perov_madjet-2.ent
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perov_madjet.xyz		perov_madjet.xyz
perov_weili-0.ent		perov_weili-0.ent
perov_weili-1.ent		perov_weili-1.ent
perov_weili-2.ent		perov_weili-2.ent
perov_weili.ent		perov_weili.ent
perov_weili.xyz		perov_weili.xyz
pm-1-orig.png		pm-1-orig.png
pm-1-xyz.png		pm-1-xyz.png
pm-3-orig.png		pm-3-orig.png
pm-3-xyz.png		pm-3-xyz.png
pwl-0-orig.png		pwl-0-orig.png
pwl-0-xyz.png		pwl-0-xyz.png
pwl-1-orig.png		pwl-1-orig.png
pwl-1-xyz.png		pwl-1-xyz.png
si-5-qd.png		si-5-qd.png
si-5.png		si-5.png
si-5.xyz		si-5.xyz
si_5.xyz		si_5.xyz
tutorial.ipynb		tutorial.ipynb

README.md

This tutorial shows how to build crystal supercells and QDs with Libra and how to setup the connectivities