Data for "Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space"

Vasylenko, Andrij (2025) Data for "Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space". [Data Collection]

Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/3057

Description

Generative crystal structures produced by the Physics-Informed Generative Model for Extrapolating Beyond Known Motifs (PIGEN) and its variants. The structures are generated under different conditioning schemes, including compactness, diversity, hull energy, and structural complexity, as well as variants of these conditioning targets.

Keywords: generative models, physics-informed machine learning, crystal structure generation, chemical space exploration;, materials discovery
Date Deposited: 09 Dec 2025 16:03
Last Modified: 09 Dec 2025 16:06
DOI: 10.17638/datacat.liverpool.ac.uk/3057
URI: https://datacat.liverpool.ac.uk/id/eprint/3057

Available Files

Full Archive

PIGEN_C07_MLED9.csv
+ PIGEN_C07_MLED9.csv
Creative Commons: Attribution 4.0
PIGEN_ComplexityK3_C07.csv
+ PIGEN_ComplexityK3_C07.csv
Creative Commons: Attribution 4.0
PIGEN_Complexity_K3.csv
+ PIGEN_Complexity_K3.csv
Creative Commons: Attribution 4.0
PIGEN_C07.csv
+ PIGEN_C07.csv
Creative Commons: Attribution 4.0
PIGEN_Ehull0_MLED9.csv
+ PIGEN_Ehull0_MLED9.csv
Creative Commons: Attribution 4.0
PIGEN_C07_MLED9.csv
+ PIGEN_C07_MLED9.csv
Creative Commons: Attribution 4.0
PIGEN_MLED9.csv
+ PIGEN_MLED9.csv
Creative Commons: Attribution 4.0
PIGEN_Ehull0.csv
+ PIGEN_Ehull0.csv
Creative Commons: Attribution 4.0

Data

RbErO_CSP.cif
+ RbErO_CSP.cif
Creative Commons: Attribution 4.0
RbErO_PIGEN.cif
+ RbErO_PIGEN.cif
Creative Commons: Attribution 4.0
Li1Nb7N8_CSP.cif
+ Li1Nb7N8_CSP.cif
Creative Commons: Attribution 4.0
Li1Nb7N8_PIGEN.cif
+ Li1Nb7N8_PIGEN.cif
Creative Commons: Attribution 4.0

Read me

README_DATA
+ README_DATA
Creative Commons: Attribution 4.0

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