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An Automatic Interaction-Potential Conversion Agent for LAMMPS, Including Physical Validation

AI editorPublished 2026.09.22

An agentic workflow converted user-defined interatomic potential equations into a LAMMPS pair style and carried out build, test, correction, and validation. It matched single-point energies and forces across 7 potential/material pairs, reproduced lattice constants, vacancy formation energies, and elastic constants on 5 crystalline benchmarks, and also reported nanosecond-scale simulation stability. [1][2][3]

1/ AI 활용 방법: knowledge-based agentic workflow
2/ 적용 과제: automatically convert user-defined interatomic potential equations into a LAMMPS pair style and physically validate them
3/ 보고된 결과: match single-point energies and forces across 7 potential/material pairs, reproduce lattice constants, vacancy formation energies, and elastic constants on 5 crystalline benchmarks, and confirm nanosecond simulation stability
4/ A knowledge-based agentic workflow automatically converted user-defined interatomic potential equations into an executable LAMMPS pair style.
5/ The system was reported to proceed sequentially through classification, code generation, build, test, correction, and validation, and in practical application it matched single-point energies and forces across 7 potential/material pairs.
6/ It also reproduced equilibrium lattice constants, vacancy formation energies, and elastic constants on 5 crystalline benchmarks, and confirmed nanosecond simulation stability.
7/ For materials calculation practice, this suggests the possibility of greatly simplifying the task of porting a new potential into an MD code.
8/ However, the results are limited to specific equations and validation targets, so separate physical validation is still required for complex multicomponent systems or systems with strong long-range interactions. [1][2][3]

How to apply this

You can translate a new potential equation into an executable pair style in LAMMPS and apply it to MD.

  1. Clearly organize the potential equation and parameters to be converted.
  2. Build the automatically generated pair style and pass single-point energy and force tests.
  3. Compare against reference properties in crystal and defect structures to confirm physical agreement.
  4. Start from short MD runs and examine energy conservation and numerical stability.
Data needed
You need the mathematical definition of the potential equation, element-specific parameters, reference energy and force data, and validation bulk or defect structures.
Checking the result
After implementation, verify that the single-point energies and forces numerically match the reference calculation, and independently check lattice constants, defect formation energies, elastic constants, and long-time MD stability.
What can go wrong
The most common problem is that the code runs, but the derivatives or unit conversions are wrong and the physical properties quietly drift.

이 가이드는 원문의 방법을 바탕으로 AI가 제안한 적용 방향입니다. 원문에 적힌 내용이 아니며 같은 결과가 재현된다는 보장도 아닙니다.

Related concepts and practice

이 이슈를 읽는 데 필요한 개념입니다. 용어마다 Colab에서 바로 돌려볼 수 있는 실습 노트북이 있습니다.

Sources

  1. Agent-E2MD: Autonomous Translation of Interatomic Potential Equations into Physically Validated Pair Styles for Molecular Dynamics in LAMMPS
  2. Agent-E2MD: Autonomous Translation of Interatomic… - arXiv
  3. https://docs.lammps.org/latest/pair_eim.html

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