Pinned Repositories
aiida-core
The official repository for the AiiDA code
CatKit_victor
General purpose tools for high-throughput catalysis
cutsurfaces
genetic-catalysts
Workflow for creating and analyzing the Open Catalyst Dataset
inv-design
GNN property predictor -> molecular generator
mcu
Modeling and Crystallographic Utilities
NeuralNet
p2ptrans
An algorithm to match crystal structures atom-to-atom
tutorials
VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
ftherrien's Repositories
ftherrien/p2ptrans
An algorithm to match crystal structures atom-to-atom
ftherrien/VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
ftherrien/inv-design
GNN property predictor -> molecular generator
ftherrien/cutsurfaces
ftherrien/tutorials
ftherrien/aiida-core
The official repository for the AiiDA code
ftherrien/CatKit_victor
General purpose tools for high-throughput catalysis
ftherrien/genetic-catalysts
Workflow for creating and analyzing the Open Catalyst Dataset
ftherrien/mcu
Modeling and Crystallographic Utilities
ftherrien/NeuralNet
ftherrien/ocp
https://opencatalystproject.org/
ftherrien/PhononCode
ftherrien/polymorph
ftherrien/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
ftherrien/pythonQE
A simple python interface for Quantum Espresso
ftherrien/rst-cheatsheet
A two-page cheatsheet for restructured text