# Simple implementation examples of agent AI on free energy calculation and phase-field simulation

https://mdr.nims.go.jp/datasets/afa735fe-b10c-42fe-a99e-051f1966361a

## File

- [Simple implementation examples of agent AI on free energy calculation and phase-field simulation.pdf](https://mdr.nims.go.jp/filesets/8587d85d-4860-479e-8e85-da6a20047d6d/download) ([Detail](https://mdr.nims.go.jp/filesets/8587d85d-4860-479e-8e85-da6a20047d6d.md))
- [Fig_3_LangGraph_Ollama_Gibbs_energy_agent_R2.ipynb](https://mdr.nims.go.jp/filesets/8b0d0cc8-f533-4379-a306-28f0c9bb74be/download) ([Detail](https://mdr.nims.go.jp/filesets/8b0d0cc8-f533-4379-a306-28f0c9bb74be.md))
- [Fig_4_LangGraph_Ollama_PFM_spinodal_agent_R2.ipynb](https://mdr.nims.go.jp/filesets/fa2fa536-b64b-4dad-8c63-767da5b3c4e2/download) ([Detail](https://mdr.nims.go.jp/filesets/fa2fa536-b64b-4dad-8c63-767da5b3c4e2.md))
- [Fig_7_LangGraph_Ollama_Jarzynski_equality_agent_R2.ipynb](https://mdr.nims.go.jp/filesets/7200e4b3-fa6c-4669-9c3b-74faf33a8e9d/download) ([Detail](https://mdr.nims.go.jp/filesets/7200e4b3-fa6c-4669-9c3b-74faf33a8e9d.md))
- [Discussion_LangGraph_Ollama_Gibbs_energy_PFM_supervisor_R2.ipynb](https://mdr.nims.go.jp/filesets/b7e98004-a4bf-425d-929c-bd05ff1483ef/download) ([Detail](https://mdr.nims.go.jp/filesets/b7e98004-a4bf-425d-929c-bd05ff1483ef.md))

## Id

afa735fe-b10c-42fe-a99e-051f1966361a

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-02-05T04:43:27.631297Z

## Updated at

2026-02-07T23:30:08.646134Z

## Published at

2026-02-07T08:34:50.695966Z

## Doi

https://doi.org/10.48505/nims.6172

## First published url

https://doi.org/10.1080/27660400.2025.2601436

## Date published

2026-12-31

## Recorded date published

2026-12-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Simple implementation examples of agent AI on free energy calculation and
    phase-field simulation
  title_type: original
  lang: en

## Description

- description: With the development of an environment that equips large language models
    with tools, chat-type artificial intelligence (AI) is currently shifting to agent-type
    AI. Although building an agent AI with complex behavior is an important issue,
    a method for easily implementing simple agent AI is also useful in materials research.
    The objectives of this study are to demonstrate the usefulness of simple agent
    AI codes, and to distribute them as supplemental materials. The key points are
    summarized as follows. (1) Using Gibbs energy calculations as an example, we demonstrated
    a simple method for constructing agent AI, including explanation and distribution
    of the python code. (2) We applied this method to a scratch code development of
    phase-field simulation, and the template python code was also distributed. (3)
    Using the simple agent AI technique, we were able to easily verify that the Jarzynski
    equality is applicable for the diffusion behavior in diffusion couple, which provides
    a new approach for directly evaluating free energy change from diffusion flux
    information.
  description_type: abstract
  lang: und

## Creator

- name: Toshiyuki Koyama
  role: author
  orcid: https://orcid.org/0000-0001-7424-4858
- name: Yusuke Matsuoka
  role: author
  orcid: https://orcid.org/0000-0001-5300-1726
- name: Akimitsu Ishii
  role: author
  orcid: https://orcid.org/0000-0002-9261-4047

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: generative AI
  schema: not_defined
- subject: LLM
  schema: not_defined
- subject: LangGraph
  schema: not_defined
- subject: Gibbs energy
  schema: not_defined
- subject: Phase-field method
  schema: not_defined
- subject: Jarzynski equality
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: 'Science and Technology of Advanced Materials: Methods'
  issn: '27660400'
  article_number: '2601436'

## Conference



## Related item



## Funding

- funder_name: JST SIP
- funder_name: MEXT Data Creation and Utilization Materials Research and Development
    Project
- identifier: JPMXP1122715503
  funder_name: Data Creation and Utilization Magnetic Materials Research Center
- identifier: JPMJC22C3
  funder_name: JST-CREST

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



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## Computational method



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## Fileset

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  filename: Simple implementation examples of agent AI on free energy calculation
    and phase-field simulation.pdf
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- id: 8b0d0cc8-f533-4379-a306-28f0c9bb74be
  filename: Fig_3_LangGraph_Ollama_Gibbs_energy_agent_R2.ipynb
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  size: 8138115
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- id: 7200e4b3-fa6c-4669-9c3b-74faf33a8e9d
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## Thumbnail

fileset_id: 8587d85d-4860-479e-8e85-da6a20047d6d
filename: Simple implementation examples of agent AI on free energy calculation and
  phase-field simulation.pdf