JOSS Papers: ab initio

All Papers
2177
 Published Papers
1950
 Active Papers
227
published Published 4 months ago

ShakeNBreak: Navigating the defect configurational landscape

Python Roff
@ireaml
10.21105/joss.04817
published Published 4 months ago

strucscan: A lightweight Python-based framework for high-throughput material simulation

Python
@thohamm
10.21105/joss.04719
published Published 4 months ago

NuclearToolkit.jl: A Julia package for nuclear structure calculations

Julia
@SotaYoshida
10.21105/joss.04694
published Published over 1 year ago

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

Python
@ml-evs
10.21105/joss.03458
published Published over 1 year ago

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility

Fortran Awk
@Swetanshu
10.21105/joss.02838
published Published over 2 years ago

FHI-vibes: Ab Initio Vibrational Simulations

Python Jupyter Notebook Fortran
@flokno
10.21105/joss.02671
published Published over 2 years ago

matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

Python
@ml-evs
10.21105/joss.02563
published Published over 4 years ago

sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations

Python
@utf
10.21105/joss.00717
published Published almost 5 years ago

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Python Roff
@ajjackson
10.21105/joss.00773
Displaying all 9 papers

Journal of Open Source Software is an affiliate of the Open Source Inititative.

Journal of Open Source Software is part of Open Journals, which is a NumFOCUS-sponsored project.

Public user content licensed CC BY 4.0 unless otherwise specified.
ISSN 2475-9066