Used By

Author:

Rohit Goswami

The following projects use rgpycrumbs as a dependency or tool.

Libraries

chemparseplot

Parsers and plotting tools for computational chemistry. Uses rgpycrumbs.basetypes, rgpycrumbs.interpolation, rgpycrumbs.surfaces, and rgpycrumbs.parsers as core dependencies.

Research Software

eOn

Long-timescale molecular dynamics code. Documentation references rgpycrumbs as the companion diagnostic and visualization suite (docs).

Reproducibility Packages

nebmmf:sub:`repro<https://github.com/HaoZeke/nebmmf_repro>`_

Reproduction package for NEB machine-learned force field work. Uses rgpycrumbs CLI for NEB plotting and the alignment API.

nebviz:sub:`repro<https://github.com/HaoZeke/nebviz_repro>`_

Reproduction package for 2D NEB visualization methods. Imports rgpycrumbs.eon.helpers and runs the CLI for 2D landscape plots.

otgpd:sub:`repro<https://github.com/TheochemUI/otgpd_repro>`_

Reproduction package for on-the-fly GP dimer searches. Imports rgpycrumbs._aux, runs CLI for GP trajectory analysis and fragment detection.

gpr:sub:`sellarepro<https://github.com/TheochemUI/gpr_sella_repro>`_

Reproduction package for GP-accelerated Sella saddle point searches (ChemPhysChem, doi: 10.1002/cphc.202500730). Uses rgpycrumbs for auxiliary helpers, parsers, and structure analysis.

brms:sub:`idrotrepro<https://github.com/HaoZeke/brms_idrot_repro>`_

Bayesian reaction mechanism studies reproduction package. Uses both rgpycrumbs and chemparseplot for parsing and analysis.

External Projects

atomistic-cookbook (lab-cosmo)

Community cookbook for atomistic simulations. The eOn PET-NEB example imports rgpycrumbs.eon.helpers and rgpycrumbs.run.jupyter.

metatensor ecosystem-article (metatensor)

Metatensor ecosystem paper. Uses rgpycrumbs for eOn NEB plotting and PLUMED FES reconstruction workflows.

Academic Work

  • Rohit Goswami, Efficient Exploration of Chemical Kinetics, Doctoral dissertation, University of Iceland, 2025. arXiv: 2510.21368, doi: 10.48550/arXiv.2510.21368. Uses rgpycrumbs throughout for NEB visualization, surface fitting, structure analysis, and fragment detection.

python:sub:`disseminationworkbench<https://github.com/HaoZeke/python_dissemination_workbench>`_

Teaching materials referencing rgpycrumbs as a helper utility example.