gridrdf: v0.3.0

James Cumby

doi:10.5281/zenodo.7736530

gridrdf: v0.3.0

James Cumby

School of Chemistry

Research output: Other contribution

Abstract / Description of output

Major updates to speed of GRID computation and EMD distance calculations, particularly incorporating Numba optimisations of EMD calculation. This reduces the calculation time significantly. For example, a 12k x 12k EMD matrix (based on 100 GRID shells) previously took ca. 30 days, but is now reduced to 30 minutes on a 6-core desktop machine. There have also been improvements to the overall code structure - please see the CHANGELOG and commit history for more details.

Original language	English
Type	gridrdf software
Media of output	Github/Python software
DOIs	https://doi.org/10.5281/zenodo.7736530 https://doi.org/10.5281/zenodo.7271753 https://doi.org/10.5281/zenodo.7271754
Publication status	Published - 15 Mar 2023

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Interpretable crystal descriptions across length scales for materials discovery
Cumby, J. & Seth, S.
EPSRC
1/09/20 → 28/02/21
Project: Research

1 Article

Grouped representation of interatomic distances as a similarity measure for crystal structures
Zhang, R., Seth, S. & Cumby, J., 24 Nov 2022, (E-pub ahead of print) In: Digital Discovery.
Research output: Contribution to journal › Article › peer-review

Open Access
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Cite this

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title = "gridrdf: v0.3.0",

abstract = "Major updates to speed of GRID computation and EMD distance calculations, particularly incorporating Numba optimisations of EMD calculation. This reduces the calculation time significantly. For example, a 12k x 12k EMD matrix (based on 100 GRID shells) previously took ca. 30 days, but is now reduced to 30 minutes on a 6-core desktop machine. There have also been improvements to the overall code structure - please see the CHANGELOG and commit history for more details.",

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N2 - Major updates to speed of GRID computation and EMD distance calculations, particularly incorporating Numba optimisations of EMD calculation. This reduces the calculation time significantly. For example, a 12k x 12k EMD matrix (based on 100 GRID shells) previously took ca. 30 days, but is now reduced to 30 minutes on a 6-core desktop machine. There have also been improvements to the overall code structure - please see the CHANGELOG and commit history for more details.

AB - Major updates to speed of GRID computation and EMD distance calculations, particularly incorporating Numba optimisations of EMD calculation. This reduces the calculation time significantly. For example, a 12k x 12k EMD matrix (based on 100 GRID shells) previously took ca. 30 days, but is now reduced to 30 minutes on a 6-core desktop machine. There have also been improvements to the overall code structure - please see the CHANGELOG and commit history for more details.

U2 - 10.5281/zenodo.7736530

DO - 10.5281/zenodo.7736530

M3 - Other contribution

ER -

gridrdf: v0.3.0

Abstract / Description of output

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Projects

Interpretable crystal descriptions across length scales for materials discovery

Research output

Grouped representation of interatomic distances as a similarity measure for crystal structures

Cite this