Defect structure-searching employing chemically-guided bond distortions
Multi-NILM: Multi Label Non Intrusive Load Monitoring
Amazingly simple Fourier transform library for Java
a python package for computing magnetic interaction parameters
XCFun: A library of exchange-correlation functionals with arbitrary-orde...
C++ based DFT program for educational purposes
DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 De...
A repository for the implementation of common workflow interfaces across...
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with...
Numerical integration grid for molecules.
Qball (also known as qb@ll) is a first-principles molecular dynamics cod...
Scientific Python package for solving Slater Koster tight-binding topolo...
Set of quantum chemistry programs and libraries
Taking an audio signal (wav) and converting it into a spectrogram. Writt...
Python framework for generating and validating pseudo potentials