#Dft
Showing 9 of 9 repositories tagged #dft, ranked by stars
Noise is an Android wrapper for kissfft, a FFT implementation written in C.
atomate2 is a library of computational materials science workflows
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
a python package for computing magnetic interaction parameters
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
A free open source cross-platform C++ library for parsing ODB++ Design archives, accessing their data, and building net list product models. Exposed via a REST and gRPC API packaged inside of a Docker image, ready for deployment onto k8s clusters.
Plots IR spectra from from ORCA output files
Plots absorption spectra from from ORCA output files