Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

DOC: JOSS final editorial changes #227

Merged
merged 3 commits into from
Jan 23, 2024
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
24 changes: 11 additions & 13 deletions paper/paper.bib
Original file line number Diff line number Diff line change
Expand Up @@ -1167,17 +1167,15 @@ @article{preCICEv2
}

@InProceedings{Dehning2014,
author="Dehning, Carsten
and Bierwisch, Claas
and Kraft, Torsten",
editor="Griebel, Michael
and Schweitzer, Marc Alexander",
title="Co-simulations of Discrete and Finite Element Codes",
booktitle="Meshfree Methods for Partial Differential Equations VII",
year="2015",
publisher="Springer International Publishing",
address="Cham",
pages="61--79",
abstract="This paper describes methods and algorithms implemented for the co-simulation between a mesh-free discrete element method (DEM) code and a finite element analysis (FEA) code under control of a co-simulation middleware software environment.",
isbn="978-3-319-06898-5"
author = "Dehning, Carsten and Bierwisch, Claas and Kraft, Torsten",
editor = "Griebel, Michael and Schweitzer, Marc Alexander",
title = "Co-simulations of Discrete and Finite Element Codes",
booktitle = "Meshfree Methods for Partial Differential Equations VII",
year = "2015",
publisher = "Springer",
address = "Cham",
pages = "61--79",
abstract = "This paper describes methods and algorithms implemented for the co-simulation between a mesh-free discrete element method (DEM) code and a finite element analysis (FEA) code under control of a co-simulation middleware software environment.",
isbn = "978-3-319-06898-5",
doi = "10.1007/978-3-319-06898-5_4"
}
4 changes: 2 additions & 2 deletions paper/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -138,7 +138,7 @@ As well as these domain-specific tools, `matscipy` contains general utility func
This allows compact code for evaluating properties that depend on pairs, such as pair-distribution function or interatomic potential energies and forces. Most of the tools described in the following rely on this neighbour list format.
The neighbour list is becoming widely used for post-processing and structural analysis of the trajectories resulting from molecular dynamics simulations, and even to accelerate next-generation message passing neural networks such as MACE [@Batatia2022mace;@Batatia2022Design].

![Neighbour list computation time comparison between ASE and Matscipy implementations.\label{fig:nl_time}](nl_time.svg)
![Execution time of the computation of the neighbour list in ASE and Matscipy. These results were obtained on a single core of an Intel i7-1260P processor on the ASE master branch (git hash 52a8e783).\label{fig:nl_time}](nl_time.svg)

- **Atomic strain.** Continuum mechanics is formulated in terms of strains, which characterizes the fractional shape changes of small volumes. Strains are typically only well defined if averaged over sufficiently large volumes, and extracting strain fields from atomic-scale calculations is notoriously difficult. `matscipy` implements calculations of strain by observing changes in local atomic neighbourhoods across trajectories. It fits a per-atom displacement gradient that minimizes the error in displacement between two configurations as described by @Falk1998. The error resulting from this fit quantifies the non-affine contribution ot the overall displacement and is known as $D^2_\text{min}$. We used this analysis to quantify local strain in the deformation of crystals [@Gola2019;@Gola2020] and glasses [@Jana2019].

Expand All @@ -160,7 +160,7 @@ The module `matscipy.numerical` additionally provides routines for the numerical

- **Quantum mechanics/molecular mechanics.** The module `matscipy.calculators.mcfm` implements a generalised force-mixing potential [@Bernstein2009] with support for multiple concurrent QM clusters, named MultiClusterForceMixing (MCFM). It has been applied to model failure of graphene-nanotube composites [@Golebiowski2018;@Golebiowski2020].

- **Committee models.**. The module `matscipy.calculators.committee` provides support for committees of interatomic potentials with the same functional form but differing parameters, in order to allow the effect of the uncertainty in parameters on model predictions to be estimated. This is typically used with machine learning interatomic potentials (MLIPs). The implementation follows the approach of [@Musil2019] where the ensemble of models is generated by training models on different subsets of a common overall training database.
- **Committee models.** The module `matscipy.calculators.committee` provides support for committees of interatomic potentials with the same functional form but differing parameters, in order to allow the effect of the uncertainty in parameters on model predictions to be estimated. This is typically used with machine learning interatomic potentials (MLIPs). The implementation follows the approach of [@Musil2019] where the ensemble of models is generated by training models on different subsets of a common overall training database.

# Acknowledgements

Expand Down
Loading