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Software . 2023
License: https://opensource.org/licenses/MIT
Data sources: Datacite
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ZENODO
Software . 2023
License: http://opensource.org/licenses/MIT
Data sources: ZENODO
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ZENODO
Software . 2023
License: https://opensource.org/licenses/MIT
Data sources: Datacite
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TrainCraft an Atomic Dataset Generator

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 22 Jul 2023Publisher:ZenodoFunded by:EC | UNA4CAREER
Authors: Pérez, David Abbasi;

doi: 10.5281/zenodo.8174842 , 10.5281/zenodo.8174841

TrainCraft an Atomic Dataset Generator

Abstract

TrainCraft is an Atomic Dataset Generator. It brings together a collection of powerful open-source tools, encompassing geometry generation, preoptimization, sampling techniques, and DFT force calculations. TrainCraft offers a user-friendly approach through a single TOML input file. This initial version v0.0.1 focuses on the generation of datasets of molecules confined inside carbon nanotubes, but the methodology can be extended to many different systems to fulfill specific research needs.

Related Organizations
Keywords

Machine Learning, Datasets generator, Interatomic Potentials, Density Functional Theory

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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