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cff-version: 1.2.0
message: "If you use this software, please cite it as below."
title: Q-stack
version: v0.1.0+2025.12.09
date-released: 2025-12-09
authors:
# current maintainers
- family-names: Briling
given-names: Ksenia R.
orcid: https://orcid.org/0000-0003-2250-9898
- family-names: Calvino Alonso
given-names: Yannick
orcid: https://orcid.org/0009-0008-9573-7772
- family-names: Hernandez-Cuellar
given-names: Osvaldo
orcid: https://orcid.org/0009-0001-5693-0034
- family-names: Marsh
given-names: Liam Oliver
orcid: https://orcid.org/0000-0002-7276-5673
# past maintainers
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Gerwen
name-particle: van
given-names: Puck
orcid: https://orcid.org/0000-0002-7992-5529
- family-names: Laplaza
given-names: Rubén
orcid: https://orcid.org/0000-0001-6315-4398
repository-code: "https://github.com/lcmd-epfl/Q-stack"
license: MIT
type: software
url: "https://lcmd-epfl.github.io/Q-stack"
references:
- title: "Machine-learning the transition density of the productive excited states of azo-dyes"
type: article
doi: 10.1021/acs.jpclett.1c01425
year: 2021
authors:
- family-names: Vela
given-names: Sergi
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Briling
given-names: Ksenia R.
orcid: https://orcid.org/0000-0003-2250-9898
- family-names: Corminboeuf
given-names: Clemence
orcid: https://orcid.org/0000-0001-7993-2879
- title: "Impact of quantum-chemical metrics on the machine learning prediction of electron density"
type: article
doi: 10.1063/5.0055393
year: 2021
authors:
- family-names: Briling
given-names: Ksenia R.
orcid: https://orcid.org/0000-0003-2250-9898
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Corminboeuf
given-names: Clemence
orcid: https://orcid.org/0000-0001-7993-2879
- title: "SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations"
type: article
doi: 10.1039/D1DD00050K
year: 2022
authors:
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Briling
given-names: Ksenia R.
orcid: https://orcid.org/0000-0003-2250-9898
- family-names: Corminboeuf
given-names: Clemence
orcid: https://orcid.org/0000-0001-7993-2879
- title: "SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations"
type: article
doi: 10.1021/acs.jctc.3c01040
year: 2024
authors:
- family-names: Briling
given-names: Ksenia R.
orcid: https://orcid.org/0000-0003-2250-9898
- family-names: Calvino Alonso
given-names: Yannick
orcid: https://orcid.org/0009-0008-9573-7772
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Corminboeuf
given-names: Clemence
orcid: https://orcid.org/0000-0001-7993-2879
- title: "Physics-based representations for machine learning properties of chemical reactions"
type: article
doi: 10.1088/2632-2153/ac8f1a
year: 2022
authors:
- family-names: Gerwen
name-particle: van
given-names: Puck
orcid: https://orcid.org/0000-0002-7992-5529
- family-names: Fabrizio
given-names: Alberto
orcid: https://orcid.org/0000-0002-4440-3149
- family-names: Wodrich
given-names: Matthew D
orcid: https://orcid.org/0000-0002-6006-671X
- family-names: Corminboeuf
given-names: Clemence
orcid: https://orcid.org/0000-0001-7993-2879