JOSS Papers: ab initio

All Papers
3125
 Published Papers
2792
 Active Papers
333
published Published 8 months ago

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

Python Ruby Jupyter Notebook
@kavanase
10.21105/joss.06433
published Published about 2 years ago

ShakeNBreak: Navigating the defect configurational landscape

Python Roff
@ireaml
10.21105/joss.04817
published Published about 2 years ago

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

Python
@thohamm
10.21105/joss.04719
published Published about 2 years ago

NuclearToolkit.jl: A Julia package for nuclear structure calculations

Julia
@SotaYoshida
10.21105/joss.04694
published Published about 3 years 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 3 years ago

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

Fortran Awk
@Swetanshu
10.21105/joss.02838
published Published about 4 years ago

FHI-vibes: Ab Initio Vibrational Simulations

Python Jupyter Notebook Fortran
@flokno
10.21105/joss.02671
published Published about 4 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 6 years ago

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

Python
@utf
10.21105/joss.00717
published Published over 6 years ago

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Python Roff
@ajjackson
10.21105/joss.00773
Displaying 10 papers

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ISSN 2475-9066