11 projects
quasigraph
quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.
mandacaru
Everything you need for fermionic quantum simulation.
poraque
For electronic structure calculations with neural operators
oncapintada
For the investigation of alloys
tamarutaca
Equivariant graph neural network interatomic potentials
carcara
A framework for fermionic quantum simulation based on variational quantum algorithms.
sauva
Sauva
plusu
PLUSU: A Python library to automate the calculation of Hubbard U via the linear response method. Streamline your DFT+U workflows with robust parameter extraction and self-consistent solvers.
blendpy
Blendpy is a computational toolkit for investigating thermodynamic models of alloys using first-principles calculations.
fastatoms
fastatoms
fastelectrons
Electronic structure calculations for molecules and solids.
