published Published almost 2 years ago
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Python Ruby Jupyter Notebook
published Published about 2 years ago
PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles
Python
published Published over 3 years ago
ShakeNBreak: Navigating the defect configurational landscape
Python Roff
published Published over 3 years ago
UnlockNN: Uncertainty quantification for neural network models of chemical systems
Python PureBasic
published Published almost 6 years ago
CarrierCapture.jl: Anharmonic Carrier Capture
Julia Jupyter Notebook Python
published Published almost 7 years ago

