Lammps | Agent Skills Atlas

About this skill

LAMMPS molecular dynamics with DeepMD/DPA machine-learning potentials ONLY. This skill generates LAMMPS input files (in.lammps) using pairstyle deepmd. Classical force fields (Stillinger-Weber, Tersoff, EAM, etc.) are NOT supported and must NEVER be suggested. The default model is the DPA3 pretrained checkpoint frozen with the Omat24 head (from DEEPMDMODELPATH env var), identical to the ase-deepmd skill. A model file is always required — do NOT ask the user whether they want to use a classical potential instead. Bohrium's default DeepMD image (registry.dp.tech/dptech/deepmd-kit) already includes LAMMPS — no separate LAMMPS installation is needed. Covers structure conversion, input generation, Bohrium submission via bohrium skill, and result collection.

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Review, license & listing details

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This is an imported listing. We haven’t certified its safety, license, or compatibility. Skills may include executable scripts.

Automated security scan: Partial

Only SKILL.md was scanned. Supporting files and scripts were not checked. No safety grade has been assigned.

0 potential findings · Scanned 11/4/2026 · Scanner 0.2.1

Content SHA-256: 8088a5af1023de7c4589b145dc0c7bfb73dd0495d417b26ea29792e6e3cc97b5

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Original listing metadata

Original name

lammps

Original description

LAMMPS molecular dynamics with DeepMD/DPA machine-learning potentials ONLY. This skill generates LAMMPS input files (in.lammps) using pair_style deepmd. Classical force fields (Stillinger-Weber, Tersoff, EAM, etc.) are NOT supported and must NEVER be suggested. The default model is the DPA3 pretrained checkpoint frozen with the Omat24 head (from DEEPMD_MODEL_PATH env var), identical to the ase-deepmd skill. A model file is always required — do NOT ask the user whether they want to use a classical potential instead. Bohrium's default DeepMD image (registry.dp.tech/dptech/deepmd-kit) already includes LAMMPS — no separate LAMMPS installation is needed. Covers structure conversion, input generation, Bohrium submission via bohrium skill, and result collection.

About this listing

Category: Science & research
Reported license: Not specified
Listing language (estimated): English
Review status: Not individually reviewed
Agent compatibility: Atlas installation supports Claude Code, Codex, and Cursor. Skill-specific dependencies and features are checked during setup.