Pinned Repositories
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
computational_chemistry
A few scripts developed to facilitate research for those that use Gaussian 09
Frustrated-Lewis-Pairs
Repo contains code used in the automated exploration of Frustrated Lewis Pairs
Group_theory_for_IR
A notebook to facilitate the teaching of the use of Group theory and symmetry to predict IR bands.
IonDoping
This repo serves as a way to randomly dope Crystal Structures with anions and balance charge with removal of cations.
MatSimTut
This repo is for learning Material Simulation Python Libraries through Notebooks.
MLFF_training
This is a repo that has a collection of codes to parse and train QM data for MLFF training
physics_problems
Just some jupyter notebooks with some solutions to classical and quantum physics.
mcse
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
ignaciomigliaro's Repositories
ignaciomigliaro/MLFF_training
This is a repo that has a collection of codes to parse and train QM data for MLFF training
ignaciomigliaro/computational_chemistry
A few scripts developed to facilitate research for those that use Gaussian 09
ignaciomigliaro/Group_theory_for_IR
A notebook to facilitate the teaching of the use of Group theory and symmetry to predict IR bands.
ignaciomigliaro/IonDoping
This repo serves as a way to randomly dope Crystal Structures with anions and balance charge with removal of cations.
ignaciomigliaro/Frustrated-Lewis-Pairs
Repo contains code used in the automated exploration of Frustrated Lewis Pairs
ignaciomigliaro/MatSimTut
This repo is for learning Material Simulation Python Libraries through Notebooks.
ignaciomigliaro/physics_problems
Just some jupyter notebooks with some solutions to classical and quantum physics.