JOSS Papers: interatomic potentials

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3742
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367
published Published about 2 months ago

FIRECODE: A Computational Chemistry Workflow Driver and Modular Hub

Python
@ntampellini
10.21105/joss.10698
published Published 5 months ago

SPARC: An Automated Workflow Toolkit for Accelerated Active Learning of Reactive Machine Learning Interatomic Potentials

Python
@pfaendtner
10.21105/joss.09468
published Published over 2 years ago

calorine: A Python package for constructing and sampling neuroevolution potential models

Python C++ Jupyter Notebook
@elindgren
10.21105/joss.06264
published Published about 3 years ago

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Python C++ C G-code GAP
@ajmedford
10.21105/joss.05035
published Published over 3 years ago

FitSNAP: Atomistic machine learning with LAMMPS

Python Cython C Jupyter Notebook
@rohskopf
10.21105/joss.05118
published Published over 5 years ago

nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials

M4 Python Fortran
@ryokbys
10.21105/joss.02768
Displaying 6 papers

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ISSN 2475-9066