materials-studio-mcp-moc
Server Configuration
Describes the environment variables required to run the server.
| Name | Required | Description | Default |
|---|---|---|---|
| MS_MOC_MCP_ROOT | Yes | Root directory for MOC bridge files. | |
| MATERIALS_STUDIO_ROOT | Yes | Path to the Materials Studio installation directory. | |
| MATERIALS_STUDIO_MCP_ROOT | Yes | Root directory of the MCP deployment. |
Instructions
Guidance the server publishes about itself, which clients place ahead of the tool catalog so the model reads it before choosing anything.
This server publishes no instructions, or was last inspected before Glama recorded them.
Capabilities
Features and capabilities supported by this server
Protocol revision2025-11-25
| Capability | Details |
|---|---|
| tools | {
"listChanged": false
} |
| prompts | {
"listChanged": false
} |
| resources | {
"subscribe": false,
"listChanged": false
} |
| experimental | {} |
Tools
Functions exposed to the LLM to take actions
| Name | Description |
|---|---|
| ms_detect_installationA | Detect the local BIOVIA Materials Studio 2023 installation and key paths. |
| md_pipeline_get_configA | Return a redacted pipeline configuration summary safe for MCP clients. |
| md_pipeline_health_checkB | Check MS, LAMMPS, MPI, VMD, conversion, and packing tools without running a simulation. |
| md_model_readiness_assessC | Read-only intake assessment for an incomplete Materials Studio model specification. |
| md_model_gap_resolution_planB | Plan local and human-reviewed remedies for model inputs that are not yet ready. |
| md_search_public_model_evidenceB | Read fixed-provider PubChem/Crossref metadata only after explicit network opt-in. |
| md_architecture_compliance_auditA | Audit the public MCP surface against the reviewed Windows/MS 2023 safety baseline. |
| md_prepare_production_confirmationA | Issue a short-lived, single-use confirmation for an exact production operation. |
| md_task_submitC | Preflight and asynchronously submit one exact governed operation. |
| md_task_queryA | Query one persisted task after proving ownership. |
| md_task_cancelC | Plan or cancel one owned task and its fixed worker process tree. |
| md_task_retryB | Preflight and retry one owned failed or cancelled task as a new immutable task. |
| md_project_initializeB | Create a non-overwriting, reproducible MS/LAMMPS/VMD project directory and manifest. |
| md_project_getB | Read a pipeline project's manifest. |
| md_project_update_specificationC | Replace the science contract and merge confirmed model/forcefield/geology requirements. |
| md_project_register_artifactB | Register a project file with role, provenance, size, and SHA-256 integrity metadata. |
| md_project_validateC | Validate project structure, model specification, forcefield declaration, and registered file integrity. |
| md_project_set_quality_gateC | Record a quality-gate decision and structured evidence in the project manifest. |
| md_project_transitionC | Apply one audited, legal project lifecycle transition with a v1 result envelope. |
| md_structure_preflightB | Check an XSD or LAMMPS data file for structural, topology, type, cell, and charge issues. |
| ms_prepare_castep_pl_packageC | Prepare hash-bound CASTEP PL/XSD folders, optionally bound to an adaptive plan. |
| ms_prepare_castep_standalone_inputsB | Prepare hash-bound, execution-blocked .cell/.param files for standalone CASTEP. |
| ms_castep_fixed_profile_preflightB | Read-only preflight for the exact P3-C alpha-quartz CASTEP profile. |
| ms_castep_preflight_checkedC | Run one exact generated CASTEP PL through MatServer and exit before CASTEP. |
| ms_castep_gateway_readinessA | Inspect the local Gateway and report CASTEP submission blockers without submitting. |
| md_g01_qualification_verticalC | Run only the bounded G01 MS -> LAMMPS -> VMD qualification workflow. |
| md_scientific_gate_auditB | Audit a frozen target-model science contract without running any engine. |
| md_msi2lmp_preflightA | Validate the CAR/MDF pair, forcefield class, and explicit msi2lmp parameter file before conversion. |
| md_export_xsd_to_car_mdf_checkedB | Export a hash-bound project XSD to an audited CAR/MDF pair. |
| md_convert_to_lammps_checkedC | Convert a hash-bound project CAR/MDF pair with a hash-bound msi2lmp forcefield. |
| ms_search_local_helpC | Search the installed Materials Studio 2023 scripting help. |
| ms_read_local_help_pageA | Read a specific local Materials Studio help page and extract cleaned text and code examples. |
| ms_find_code_examplesC | Find local Materials Studio scripting code examples relevant to a query. |
| ms_list_example_documentsB | List built-in Materials Studio example documents such as .xsd and .xtd. |
| ms_task_catalogA | List the high-level workflows and helper tools exposed by this Materials Studio MCP server. |
| ms_recommend_workflowB | Recommend the best available Materials Studio MCP workflow for a natural-language task request. |
| ms_execute_task_requestA | Plan a high-level workflow without executing it. Natural-language requests are intentionally plan-only. Call the selected controlled tool explicitly after reviewing its typed parameters and gates. |
| ms_scan_workspaceB | Scan a workspace folder for Materials Studio files. |
| ms_inspect_documentC | Parse a Materials Studio document or project file and return best-effort metadata. |
| ms_geology_build_periodic_slab_cellC | Convert a reviewed 2D surface to a hash-bound 3D periodic slab cell. |
| ms_pack_periodic_aqueous_naclB | Pack exact SPC/E water and NaCl counts into an audited periodic slab cell. |
| md_build_clayff_spce_nacl_lammpsC | Generate an exact-count neutral quartz ClayFF/SPC/E/Joung LAMMPS candidate. |
| ms_geology_import_crystal_parentC | Import a hash-bound CIF/XSD crystal parent and verify its periodic element inventory. |
| ms_geology_assess_nanopore_contractB | Read and fail-closed validate a mineral nanopore construction contract. |
| ms_moc_get_statusA | Return the readiness of the local Materials Studio desktop-control layer. |
| ms_moc_open_documentC | Open one hash-bound project document through MOC after an optional dry run. |
| ms_geology_build_supercellC | Build one audited XSD supercell with the local MS 2023 BuildSuperCell API. |
| ms_geology_enumerate_surface_terminationsC | Enumerate nonproduction surface candidates without selecting or repairing a termination. |
| ms_geology_apply_substitutionsC | Apply an explicit, named P1 substitution ledger and return a nonproduction candidate. |
| ms_geology_place_counterionsC | Place explicit counterions from a reviewed P1 fractional-coordinate ledger. |
| ms_geology_apply_hydroxylation_ledgerC | Protonate an explicit ledger of singly Si-coordinated O sites in a 2D p1 surface. |
| ms_list_analysis_targetsC | List analysis targets through a hash-bound, confirmed MaterialsScript run. |
| ms_forcite_calculation_checkedB | Run one hash-bound Forcite profile and preserve its complete evidence bundle. |
Prompts
Interactive templates invoked by user choice
| Name | Description |
|---|---|
| materials_studio_safe_operation | Require structured parameters, dry-run, preflight, confirmation, and immutable evidence. |
Resources
Contextual data attached and managed by the client
| Name | Description |
|---|---|
| materials_studio_runtime_health | Read-only Materials Studio, LAMMPS, MPI, VMD, and Packmol readiness. |
| materials_studio_public_tool_catalog | Versioned public MCP tool and risk catalog. |
| materials_studio_2023_capability_registry | Hash-audited MaterialsScript capabilities; unregistered and unverified fields are unavailable. |
TDQS
Scored across 53 tools
Many tools have overlapping purposes, such as multiple preflight/check/validate tools (md_structure_preflight, ms_castep_fixed_profile_preflight, ms_castep_preflight_checked, md_msi2lmp_preflight) and several prepare/build tools. The distinction between 'preflight', 'checked', and 'readiness' tools is not clear from names, causing potential misselection.
Tool names mix conventions: some use verb_noun (md_task_submit), others use noun_noun (ms_castep_gateway_readiness), and prefixes vary between ms_, md_, and combinations. Verbs like get, check, assess, plan, prepare, and run are used inconsistently, making the naming pattern unpredictable.
With 53 tools, the server is over 25, which is excessive for most MCP servers. While the domain is complex, many tools are highly specialized and could be consolidated (e.g., multiple preflight and checked variants), making the surface feel bloated.
The tool set covers the core lifecycle of Materials Studio workflows, including project initialization, structure preparation, conversion, validation, task management, and quality gates. Minor gaps exist, such as no generic list projects or delete artifact tools, but agents can work around these via existing project_get and register_artifact.