AtomisticSkills/server.json at main · learningmatter-mit/AtomisticSkills · GitHub

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{
  "$schema": "https://static.modelcontextprotocol.io/schemas/2025-12-11/server.schema.json",
  "name": "learningmatter-mit/atomisticskills",
  "description": "AtomisticSkills MCP servers for atomistic simulation: materials science, chemistry, drug discovery and machine-learning interatomic potentials. Each package below is a container image; pass the server name as the first argument (e.g. `base`, `mace`, `matgl`).",
  "websiteUrl": "https://github.com/learningmatter-mit/AtomisticSkills",
  "repository": {
    "url": "https://github.com/learningmatter-mit/AtomisticSkills",
    "source": "github"
  },
  "version": "2.0.0",
  "packages": [
    {
      "registryType": "oci",
      "identifier": "ghcr.io/learningmatter-mit/atomisticskills-cpu:2.0.0",
      "transport": {
        "type": "stdio"
      },
      "packageArguments": [
        {
          "type": "positional",
          "name": "server",
          "description": "MCP server to start. One of: atomate2, base, drugdisc, smol",
          "isRequired": true,
          "choices": [
            "atomate2",
            "base",
            "drugdisc",
            "smol"
          ]
        }
      ],
      "environmentVariables": [
        {
          "name": "MP_API_KEY",
          "description": "API Key for Materials Project access. Required by base-server for querying bulk structures. Get a key at https://materialsproject.org/api",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "OPENALEX_EMAIL",
          "description": "Email address to access the OpenAlex Polite Pool. Register your email for free at https://docs.openalex.org/how-to-use-the-api/rate-limits-and-authentication#the-polite-pool",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ELSEVIER_API_KEY",
          "description": "API Key for accessing Elsevier ScienceDirect API.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "ELSEVIER_INST_TOKEN",
          "description": "Optional institutional token for Elsevier access.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "SPRINGER_API_KEY",
          "description": "API Key for accessing Springer Nature Meta API v2.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "UNPAYWALL_EMAIL",
          "description": "Email required for accessing the Unpaywall API to retrieve open access preprints and papers.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ATOMATE2_REMOTE_PROJECT",
          "description": "Default project name for remote job submission (auto-detected if blank). Required by atomate2-server.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "VASP_CMD",
          "description": "Command to run VASP. Required by atomate2-server if running locally.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "PMG_VASP_PSP_DIR",
          "description": "Path to VASP POTCAR directory. Required by pymatgen and atomate2-server.",
          "isRequired": false,
          "isSecret": false
        }
      ]
    },
    {
      "registryType": "oci",
      "identifier": "ghcr.io/learningmatter-mit/atomisticskills-mlip:2.0.0",
      "transport": {
        "type": "stdio"
      },
      "packageArguments": [
        {
          "type": "positional",
          "name": "server",
          "description": "MCP server to start. One of: mace, matgl",
          "isRequired": true,
          "choices": [
            "mace",
            "matgl"
          ]
        }
      ],
      "environmentVariables": [
        {
          "name": "MP_API_KEY",
          "description": "API Key for Materials Project access. Required by base-server for querying bulk structures. Get a key at https://materialsproject.org/api",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "OPENALEX_EMAIL",
          "description": "Email address to access the OpenAlex Polite Pool. Register your email for free at https://docs.openalex.org/how-to-use-the-api/rate-limits-and-authentication#the-polite-pool",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ELSEVIER_API_KEY",
          "description": "API Key for accessing Elsevier ScienceDirect API.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "ELSEVIER_INST_TOKEN",
          "description": "Optional institutional token for Elsevier access.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "SPRINGER_API_KEY",
          "description": "API Key for accessing Springer Nature Meta API v2.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "UNPAYWALL_EMAIL",
          "description": "Email required for accessing the Unpaywall API to retrieve open access preprints and papers.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ATOMATE2_REMOTE_PROJECT",
          "description": "Default project name for remote job submission (auto-detected if blank). Required by atomate2-server.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "VASP_CMD",
          "description": "Command to run VASP. Required by atomate2-server if running locally.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "PMG_VASP_PSP_DIR",
          "description": "Path to VASP POTCAR directory. Required by pymatgen and atomate2-server.",
          "isRequired": false,
          "isSecret": false
        }
      ]
    },
    {
      "registryType": "oci",
      "identifier": "ghcr.io/learningmatter-mit/atomisticskills-fairchem:2.0.0",
      "transport": {
        "type": "stdio"
      },
      "packageArguments": [
        {
          "type": "positional",
          "name": "server",
          "description": "MCP server to start. One of: fairchem",
          "isRequired": true,
          "choices": [
            "fairchem"
          ]
        }
      ],
      "environmentVariables": [
        {
          "name": "MP_API_KEY",
          "description": "API Key for Materials Project access. Required by base-server for querying bulk structures. Get a key at https://materialsproject.org/api",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "OPENALEX_EMAIL",
          "description": "Email address to access the OpenAlex Polite Pool. Register your email for free at https://docs.openalex.org/how-to-use-the-api/rate-limits-and-authentication#the-polite-pool",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ELSEVIER_API_KEY",
          "description": "API Key for accessing Elsevier ScienceDirect API.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "ELSEVIER_INST_TOKEN",
          "description": "Optional institutional token for Elsevier access.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "SPRINGER_API_KEY",
          "description": "API Key for accessing Springer Nature Meta API v2.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "UNPAYWALL_EMAIL",
          "description": "Email required for accessing the Unpaywall API to retrieve open access preprints and papers.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ATOMATE2_REMOTE_PROJECT",
          "description": "Default project name for remote job submission (auto-detected if blank). Required by atomate2-server.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "VASP_CMD",
          "description": "Command to run VASP. Required by atomate2-server if running locally.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "PMG_VASP_PSP_DIR",
          "description": "Path to VASP POTCAR directory. Required by pymatgen and atomate2-server.",
          "isRequired": false,
          "isSecret": false
        }
      ]
    },
    {
      "registryType": "oci",
      "identifier": "ghcr.io/learningmatter-mit/atomisticskills-generative:2.0.0",
      "transport": {
        "type": "stdio"
      },
      "packageArguments": [
        {
          "type": "positional",
          "name": "server",
          "description": "MCP server to start. One of: adit, diffcsp, mattergen",
          "isRequired": true,
          "choices": [
            "adit",
            "diffcsp",
            "mattergen"
          ]
        }
      ],
      "environmentVariables": [
        {
          "name": "MP_API_KEY",
          "description": "API Key for Materials Project access. Required by base-server for querying bulk structures. Get a key at https://materialsproject.org/api",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "OPENALEX_EMAIL",
          "description": "Email address to access the OpenAlex Polite Pool. Register your email for free at https://docs.openalex.org/how-to-use-the-api/rate-limits-and-authentication#the-polite-pool",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ELSEVIER_API_KEY",
          "description": "API Key for accessing Elsevier ScienceDirect API.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "ELSEVIER_INST_TOKEN",
          "description": "Optional institutional token for Elsevier access.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "SPRINGER_API_KEY",
          "description": "API Key for accessing Springer Nature Meta API v2.",
          "isRequired": false,
          "isSecret": true
        },
        {
          "name": "UNPAYWALL_EMAIL",
          "description": "Email required for accessing the Unpaywall API to retrieve open access preprints and papers.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "ATOMATE2_REMOTE_PROJECT",
          "description": "Default project name for remote job submission (auto-detected if blank). Required by atomate2-server.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "VASP_CMD",
          "description": "Command to run VASP. Required by atomate2-server if running locally.",
          "isRequired": false,
          "isSecret": false
        },
        {
          "name": "PMG_VASP_PSP_DIR",
          "description": "Path to VASP POTCAR directory. Required by pymatgen and atomate2-server.",
          "isRequired": false,
          "isSecret": false
        }
      ]
    }
  ]
}