Pinned Repositories
LaPFarSC-CrystalCoformers
Project to collect and analyse data of drugs and their cocrystals using scientific softwares.
LaPFarSC-scripts
nevae-ufrj
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
randSpg
Random symmetric initialization of crystals
tuypoa
Config files for my GitHub profile.
UnitCell4qe
best way to fit a molecular structure in unit cell for first run on Quantum Espresso
XtalOpt
Official public repository for the XtalOpt crystallographic evolutionary algorithm
tuypoa's Repositories
tuypoa/LaPFarSC-CrystalCoformers
Project to collect and analyse data of drugs and their cocrystals using scientific softwares.
tuypoa/LaPFarSC-scripts
tuypoa/nevae-ufrj
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
tuypoa/randSpg
Random symmetric initialization of crystals
tuypoa/tuypoa
Config files for my GitHub profile.
tuypoa/UnitCell4qe
best way to fit a molecular structure in unit cell for first run on Quantum Espresso
tuypoa/XtalOpt
Official public repository for the XtalOpt crystallographic evolutionary algorithm