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Contents

  • Introduction
    • How LatticeMind works
    • Supported solvers
    • Key features
    • Who this manual is for
  • Installation
    • 1. Quick start
      • 1.1. Where do results go?
      • 1.2. What next?
    • 2. Detailed installation
      • 2.1. Requirements
      • 2.2. Option A — Conda / Miniconda (recommended)
      • 2.3. Option B — Python virtual environment
      • 2.4. Verify the installation
      • 2.5. What gets installed
    • 3. Connecting your AI model
      • 3.1. What LatticeMind sends
      • 3.2. Where LatticeMind looks for keys
      • 3.3. Choosing a provider
      • 3.4. Choosing models
      • 3.5. Optional: Materials Project
      • 3.6. Verifying it works
    • 4. Licenses and solver executables
      • 4.1. The RESCU license used at LatticeMind startup
      • 4.2. Running RESCU calculations
      • 4.3. Running NanoDCAL calculations
      • 4.4. The built-in RESCU documentation
      • 4.5. Do I have everything?
    • 5. Cloud & headless deployment
      • 5.1. Running the Web UI on a server
      • 5.2. Cloud checklist
      • 5.3. qBraid / Jupyter proxy quickstart
      • 5.4. Working inside an existing folder
      • 5.5. Choosing where calculations run
      • 5.6. A safe first cloud calculation
    • 6. Updating & troubleshooting
      • 6.1. Updating LatticeMind
      • 6.2. Troubleshooting
      • 6.3. Before launching expensive jobs
      • 6.4. Getting help
  • Getting started
    • 1. The three interfaces
      • 1.1. Starting LatticeMind
      • 1.2. The Dashboard
      • 1.3. The Web UI
      • 1.4. The CLI
      • 1.5. Which should I use?
    • 2. Using LatticeMind from Codex, Claude, and shell agents
      • 2.1. Let an agent discover the installation
      • 2.2. Search LatticeMind and solver documentation
      • 2.3. Inspect an existing project without changing it
      • 2.4. Run one prompt without opening an interactive interface
      • 2.5. Licenses and provider settings for one-shot work
      • 2.6. Read the JSON response and exit code
    • 3. Your first project
      • 3.1. Step 1 — Start LatticeMind
      • 3.2. Step 2 — Describe what you want
      • 3.3. Step 3 — Look before you leap
      • 3.4. Step 4 — Run it
      • 3.5. Step 5 — See your results
      • 3.6. What next?
    • 4. How LatticeMind works
      • 4.1. The pipeline
      • 4.2. Self-healing and human-in-the-loop
      • 4.3. One project, one solver
      • 4.4. What you can rely on
    • 5. Projects & the workspace
      • 5.1. Where projects are stored
      • 5.2. Managed vs. attached projects
      • 5.3. Anatomy of a project folder
      • 5.4. Resuming and organizing work
    • 6. Interactive commands
      • 6.1. The essentials
      • 6.2. Working with projects
      • 6.3. Controlling execution
      • 6.4. Checking progress & results
      • 6.5. Steering the plan
      • 6.6. Where to go deeper
    • 7. The Web UI tour
      • 7.1. The dashboard at a glance
      • 7.2. Launching a run
      • 7.3. Settings
      • 7.4. Execution controls
      • 7.5. Watching a run
      • 7.6. Recent projects & folders
      • 7.7. Results
  • Basic tutorials
    • 1. Silicon: SCF, band structure & DOS
      • 1.1. The prompt
      • 1.2. What LatticeMind does
      • 1.3. The generated SCF input
      • 1.4. Running it
      • 1.5. The results
      • 1.6. Inspecting the project
      • 1.7. What you learned
    • 2. Ferromagnetic nickel: a two-step spin DOS
      • 2.1. The prompt
      • 2.2. What LatticeMind does
      • 2.3. The result
      • 2.4. What you learned
    • 3. Building alloys & supercells (SiGe)
      • 3.1. The prompt
      • 3.2. What LatticeMind does
      • 3.3. Varying the alloy
      • 3.4. What you learned
  • Advanced tutorials
    • 1. Running on an HPC cluster
      • 1.1. Before you start
      • 1.2. Step 1 — Define the cluster profile
      • 1.3. Step 2 — Select and test it
      • 1.4. Step 3 — Build, preview, and submit
      • 1.5. Step 4 — Track and fetch
      • 1.6. Recovering an interrupted job
      • 1.7. Safety and cost
    • 2. NanoDCAL: electronic structure and transport (experimental)
      • 2.1. Silicon band structure
      • 2.2. Validate the band-gap interpretation
      • 2.3. Spin-resolved transmission channels
      • 2.4. How to read and validate the channel map
      • 2.5. Going further: quantum transport
      • 2.6. Three useful follow-up checks
      • 2.7. What you learned
  • Reference
    • 1. Settings & configuration reference
      • 1.1. Where settings come from
      • 1.2. AI provider & models
      • 1.3. Reports & output location
      • 1.4. Web UI
      • 1.5. Solver commands, license & pseudopotentials
      • 1.6. Parallel execution
      • 1.7. Remote / HPC execution
      • 1.8. Documentation retrieval
      • 1.9. Structure sourcing
      • 1.10. A complete .env example
    • 2. Command-line & interactive commands
      • 2.1. Console commands
      • 2.2. Shell discovery and one-shot commands
      • 2.3. Releasing a long calculation
      • 2.4. latticemind-web options
      • 2.5. Remote utility subcommands
      • 2.6. Interactive command palette
      • 2.7. Environment variables
    • 3. Remote & HPC execution
      • 3.1. Overview
      • 3.2. Step 1 — Confirm plain SSH works
      • 3.3. Step 2 — Describe the target
      • 3.4. Step 3 — Select and test the profile
      • 3.5. Step 4 — Launch and track jobs
      • 3.6. Serial-only guardrails
      • 3.7. Runtime profiles (deployment context)
    • 4. Solvers & calculation types
      • 4.1. RESCU calculation types
      • 4.2. How the solver is chosen
      • 4.3. Choosing between solvers
    • 5. NanoDCAL support (experimental)
      • 5.1. Configure NanoDCAL before the first run
      • 5.2. Supported and tested calculation types
      • 5.3. Publish-ready figures and numeric summaries
      • 5.4. Execution options
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