Skip to content
DraconiticResearch
Search Sources API
197,768 studies31 sourcesUpdated 28 min ago
Peer-reviewedLicence not statedJournal of Chemical Theory and Computation

Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations

  • Jinming Hu1,2
  • Hassan Nawaz1,2
  • Yi-Fan Hou1,2
  • Lijie Chi3
  • Xin-Yu Tong1,2
  • Yuting Rui1,2
  • Yuxinxin Chen3,1,2
  • Arif Ullah4,5
  • Pavlo O. Dral3,6,7,1,2
7 affiliations
  1. 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemicals Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry
  2. 2Xiamen University
  3. 3Aitomistic
  4. 4Anhui University
  5. 5School of Physics
  6. 6Institute of Advanced Studies, Nicolaus Copernicus University in Toruń, ul. Wileńska 4, Toruń 87-100, Poland
  7. 7Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, ul. Grudziądzka 5, Toruń 87-100, Poland
Open at sourcePDFDOICite

Related

  1. An Extensible Agentic Framework for Expert-Level Automation of Atomistic Simulations
    Yutack Park, Yeonwoo Chung, Jinmu You +3
    arXivPreprintarXiv licenceFull textCondensed matterarXiv
  2. Automated Many-Body Simulations of Strongly Correlated Systems Using a Correlation-Aware Agentic Framework
    Tenghui Li, Chong Sun
    arXivPreprintarXiv licenceFull textPhysical chemistryComputational physicsarXiv
  3. VoroTypes: automated enumeration of Voronoi cell topologies for structural identification of complex crystals in atomistic simulations
    Emanuel A. Lazar, Chris H. Rycroft
    arXivPreprintarXiv licenceFull textComputational physicsCondensed matterarXiv
  4. Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations
    Glen P. Kiely, Rafael Nuñez-Palacio, Andrea E. Sand
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  5. GRAINSMITH: A Generator of Polycrystalline Models for Atomistic Simulations with Statistical and Grain-Boundary Morphology Control
    Oguzhan Orhan, Soner Özgen
    arXivPreprintCC BY-NC-ND 4.0Full textCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@article{hu2026aitomia,
  title = {{Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations}},
  author = {Jinming Hu and Hassan Nawaz and Yi-Fan Hou and Lijie Chi and Xin-Yu Tong and Yuting Rui and Yuxinxin Chen and Arif Ullah and Pavlo O. Dral},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  month = jun,
  doi = {10.1021/acs.jctc.6c00591},
  url = {https://arxiv.org/abs/2505.08195},
}
RIS
TY  - JOUR
TI  - Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations
AU  - Jinming Hu
AU  - Hassan Nawaz
AU  - Yi-Fan Hou
AU  - Lijie Chi
AU  - Xin-Yu Tong
AU  - Yuting Rui
AU  - Yuxinxin Chen
AU  - Arif Ullah
AU  - Pavlo O. Dral
PY  - 2026
DA  - 2026/06/22
JO  - Journal of Chemical Theory and Computation
DO  - 10.1021/acs.jctc.6c00591
UR  - https://arxiv.org/abs/2505.08195
SN  - 1549-9618
SN  - 1549-9626
ER  -