published Published 5 months ago
cifkit: A Python package for coordination geometry and atomic site analysis
Python Jupyter Notebook
@bobleesj
published Published 11 months ago
pylattica: a package for prototyping lattice models in chemistry and materials science
Python
@mcgalcode
published Published 11 months ago
ThermoParser: Streamlined Analysis of Thermoelectric Properties
Python
@kbspooner
published Published about 1 year ago
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Python Ruby Jupyter Notebook
@kavanase
published Published about 2 years ago
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
Python
@alexsquires
published Published almost 3 years ago
UnlockNN: Uncertainty quantification for neural network models of chemical systems
Python PureBasic
@a-ws-m
published Published almost 3 years ago
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Fortran
@Evmoerman
published Published about 3 years ago
SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases
Python
@jstse
published Published about 4 years ago
IFermi: A python library for Fermi surface generation and analysis
Python
@utf
published Published about 4 years ago
@symmy596
