carlosbornes
Postdoctoral researcher at Charles University working on modelling zeolites using DFT and machine learning. Still do some solid-state NMR.
Charles UniversityCzech Republic
Pinned Repositories
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
bruker2csv
Python script to convert Bruker's NMR files into csv files
mycompchem
Some scripts I use regularly to make my computational chemistry workflow a bit easier
nmrglue
A module for working with NMR data in Python
simpyson
A python interface for SIMPSON
ua-thesis-template
📖 A thesis LaTeX template that complies with the University of Aveiro's guidelines and provides a simple CLI workflow around make and compatibility with Overleaf.
zse
Zeolite Simulation Environment
nmrglue
A module for working with NMR data in Python
zse
Zeolite Simulation Environment
.github
carlosbornes's Repositories
carlosbornes/simpyson
A python interface for SIMPSON
carlosbornes/bruker2csv
Python script to convert Bruker's NMR files into csv files
carlosbornes/mycompchem
Some scripts I use regularly to make my computational chemistry workflow a bit easier
carlosbornes/nmrglue
A module for working with NMR data in Python
carlosbornes/ua-thesis-template
📖 A thesis LaTeX template that complies with the University of Aveiro's guidelines and provides a simple CLI workflow around make and compatibility with Overleaf.
carlosbornes/zse
Zeolite Simulation Environment