Skip to content
DraconiticResearch
Search Sources API
186,125 studies31 sourcesUpdated 41 min ago
PreprintCC BYChemRxiv

PORMAKE2: Topology-Based Generation of Hypothetical Metal-Organic Frameworks through Single-Metal Nodes and Symmetry-Aware Linker Rotation

  • Jungwoo Lee1
  • Younghun Kim1
  • Gunho Lee1
  • Jihan Kim1
  1. 1Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon, Republic of Korea, 34141
Open at sourcePDFDOICite

Abstract

Topology-based hypothetical metal–organic framework (MOF) generators enable scalable exploration of chemical space beyond experimentally reported structures, but their accessible design space is constrained by the building blocks and assembly rules they encode. Here, we present PORMAKE2, an upgraded topology-based hypothetical MOF generator designed to improve both access to small-pore structures and geometric fidelity. PORMAKE2 introduces an expanded buildingblock library, including single-metal nodes, and implements symmetry-aware linker rotation for higher-fidelity framework assembly. These upgrades substantially expand the accessible small-pore MOF space and enable MOF designs that were inaccessible to earlier workflows, including ZIF-type and CALF-20-like structures with improved geometrical agreement. Carbon dioxide direct air capture (DAC) and Xenon/Krypton separation are included as case studies demonstrating that improved generator framework can influence downstream screening outcomes. These results establish PORMAKE2 as a more expressive and chemically faithful front-end platform for hypothetical MOF generation.

Related

  1. Physicochemical Prioritization of Hypothetical Metal–Organic Frameworks for Experimental Synthesis
    Yue Che, Damin Zhang, Wei Hu +9
    ChemRxivPreprintLicence not statedGeneral chemistryChemRxiv
  2. Plasma‐Engineered Covalent Organic Frameworks With Tunable Electronic Structures for Selective Superoxide Generation
    Cheng You Huang, Chia‐Hung Lin, You‐Jia Zhang +4
    Small StructuresPeer-reviewedCC BYFull textMaterials & polymersDOAJ
  3. Advanced metal–organic frameworks for next-generation energy storage and conversion: From nanoscale design to widespread applications
    Hong Wang, Xiaoxi Guo, Liang Yang +1
    Nano ResearchPeer-reviewedCC BYFull text6 citedInorganic & organometallic chemistryOpenAlex
  4. Symmetry-aware Bayesian flow networks for crystal generation
    Laura Ruple, Luca Torresi, Henrik Schopmans +1
    npj Computational MaterialsPeer-reviewedCC BYFull text6 citedMaterials & polymersOpenAlex
  5. Symmetry-Aware Flow Matching for End-to-end Molecular Crystal Generation
    Wendi Cai, Fanyang Mo
    arXivPreprintCC BY-NC-ND 4.0Full textPhysical chemistryarXiv

Cite

BibTeXRIS
BibTeX
@misc{lee2026pormake2,
  title = {{PORMAKE2: Topology-Based Generation of Hypothetical Metal-Organic Frameworks through Single-Metal Nodes and Symmetry-Aware Linker Rotation}},
  author = {Jungwoo Lee and Younghun Kim and Gunho Lee and Jihan Kim},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008555/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008555/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - PORMAKE2: Topology-Based Generation of Hypothetical Metal-Organic Frameworks through Single-Metal Nodes and Symmetry-Aware Linker Rotation
AU  - Jungwoo Lee
AU  - Younghun Kim
AU  - Gunho Lee
AU  - Jihan Kim
PY  - 2026
DA  - 2026/09/09
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008555/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008555/v1
AB  - Topology-based hypothetical metal–organic framework (MOF) generators enable scalable exploration of chemical space beyond experimentally reported structures, but their accessible design space is constrained by the building blocks and assembly rules they encode. Here, we present PORMAKE2, an upgraded topology-based hypothetical MOF generator designed to improve both access to small-pore structures and geometric fidelity. PORMAKE2 introduces an expanded buildingblock library, including single-metal nodes, and implements symmetry-aware linker rotation for higher-fidelity framework assembly. These upgrades substantially expand the accessible small-pore MOF space and enable MOF designs that were inaccessible to earlier workflows, including ZIF-type and CALF-20-like structures with improved geometrical agreement. Carbon dioxide direct air capture (DAC) and Xenon/Krypton separation are included as case studies demonstrating that improved generator framework can influence downstream screening outcomes. These results establish PORMAKE2 as a more expressive and chemically faithful front-end platform for hypothetical MOF generation.
ER  -