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christopher2lllp3t-cell

materials-studio-mcp-moc

ms_pack_periodic_aqueous_nacl

Prepare periodic aqueous NaCl slab cells by packing exact SPC/E water and ion counts with audited integrity for molecular simulations.

Instructions

Pack exact SPC/E water and NaCl counts into an audited periodic slab cell.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
dry_runNo
ion_modelYes
output_slotYes
random_seedYes
water_countYes
water_modelYes
input_sha256Yes
sodium_countYes
chloride_countYes
idempotency_keyYes
max_total_atomsYes
timeout_secondsNo
project_directoryYes
confirmation_tokenNo
input_periodic_structureYes
packmol_tolerance_angstromYes
required_final_formal_charge_eYes
normal_boundary_clearance_angstromYes

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

With no annotations, the description carries full responsibility for behavioral disclosure. It mentions 'audited' and 'exact counts,' hinting at validation, but does not explain what auditing entails, the need for SHA256 verification, charge constraints, or potential side effects. For a tool with 15 required parameters, this is insufficient.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness5/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is a single, front-loaded sentence with no wasted words. It conveys the core action, the species involved, and the target system type efficiently.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness2/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Despite having an output schema, the tool is complex with 18 parameters, yet the description is only one sentence. It omits critical context such as validation steps, charge neutrality requirements, packing tolerances, and the meaning of 'audited.' For such a parameter-heavy tool, this is not adequately complete.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0%, and the description only hints at water model (SPC/E) and NaCl counts. It provides no meaning for the other 15+ parameters like project_directory, input_sha256, packmol_tolerance_angstrom, or required_final_formal_charge_e. The description adds minimal value over the raw schema.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description uses a specific verb ('Pack') and names the exact resource: SPC/E water and NaCl counts into an audited periodic slab cell. It clearly distinguishes this from sibling tools like ms_geology_build_periodic_slab_cell and md_build_clayff_spce_nacl_lammps by emphasizing exact counts and the periodic slab context.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines2/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

No guidance is given on when to use this tool versus alternatives such as ms_geology_place_counterions or md_build_clayff_spce_nacl_lammps. The description implies use for packing exact SPC/E water and NaCl into a periodic slab, but does not state prerequisites, exclusions, or alternative scenarios.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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