JOSS Papers: ab initio

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published Published 3 months ago

FHI-vibes: Ab Initio Vibrational Simulations

Python Jupyter Notebook Fortran
@flokno
10.21105/joss.02671
published Published 4 months 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 2 years ago

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

Python
@utf
10.21105/joss.00717
published Published over 2 years ago

Galore: Broadening and weighting for simulation of photoelectron spectroscopy

Python Roff
@ajjackson
10.21105/joss.00773
Displaying all 4 papers

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ISSN 2475-9066