JOSS Papers: materials chemistry

Published Papers

published Published 2 months ago

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques

C Fortran Python

10.21105/joss.08346

published Published about 1 year ago

cifkit: A Python package for coordination geometry and atomic site analysis

Python Jupyter Notebook

10.21105/joss.07205

published Published over 1 year ago

pylattica: a package for prototyping lattice models in chemistry and materials science

Python

10.21105/joss.06170

published Published over 1 year ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python

10.21105/joss.06340

published Published almost 2 years ago

doped: Python toolkit for robust and repeatable charged defect supercell calculations

Python Ruby Jupyter Notebook

10.21105/joss.06433

published Published about 3 years ago

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

Python

10.21105/joss.04962

published Published over 3 years ago

UnlockNN: Uncertainty quantification for neural network models of chemical systems

Python PureBasic

10.21105/joss.03700

published Published over 3 years ago

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Fortran

10.21105/joss.04040

published Published almost 4 years ago

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Python

10.21105/joss.04014

published Published almost 5 years ago

IFermi: A python library for Fermi surface generation and analysis

Python

10.21105/joss.03089

Displaying papers 1 - 10 of 14 in total

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