materials-science topic
biblioteca-da-computacao-materiais
Materiais que são parte da jornada acadêmica e podem ser utilizados como base para estudos.
abipy
Open-source library for analyzing the results produced by ABINIT
amset
Electronic transport properties from first-principles calculations
MolDQN-pytorch
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
CatKit
General purpose tools for high-throughput catalysis
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
pymks
Materials Knowledge System in Python
robocrystallographer
Automatic generation of crystal structure descriptions.