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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. Coming back
      • 1.3. What next?
    • 2. Detailed installation
      • 2.1. Requirements
      • 2.2. Where LatticeMind comes from
      • 2.3. Option A — Conda / Miniconda (recommended)
      • 2.4. Option B — Python virtual environment
      • 2.5. Option C — from a wheel file
      • 2.6. Verify the installation
      • 2.7. What gets installed
    • 3. Connecting your AI model
      • 3.1. What LatticeMind sends
      • 3.2. The quickest way to connect a model
      • 3.3. Where LatticeMind looks for keys
      • 3.4. Choosing a provider
      • 3.5. Choosing models
      • 3.6. Optional: Materials Project
      • 3.7. Verifying it works
    • 4. Licenses and solver executables
      • 4.1. The LatticeMind license
      • 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. Two runtimes
      • 1.1. Choosing a runtime
      • 1.2. What a research conversation needs
      • 1.3. Commands inside a conversation
      • 1.4. While a turn runs
      • 1.5. Approvals
      • 1.6. Waiting for calculations
      • 1.7. Plotting results you already have
      • 1.8. Band edges and magnetism
      • 1.9. Using a relaxed structure
      • 1.10. NanoDCAL transport
      • 1.11. Projects from latticemind quick
      • 1.12. In the browser
    • 2. Terminal and browser
      • 2.1. Starting and reopening a conversation
      • 2.2. Which should I use?
    • 3. Using LatticeMind from Codex, Claude, and shell agents
      • 3.1. Let an agent discover the installation
      • 3.2. Search LatticeMind and solver documentation
      • 3.3. Inspect an existing project without changing it
      • 3.4. Run one prompt without opening an interactive interface
      • 3.5. Drive a research conversation from a script
      • 3.6. Licenses and provider settings for one-shot work
      • 3.7. Read the JSON response and exit code
    • 4. Your first project
      • 4.1. Step 1 — Make a folder and start in it
      • 4.2. Step 2 — Say what you want, in one sentence
      • 4.3. Step 3 — Watch it work
      • 4.4. Step 4 — Answer the permission question
      • 4.5. Step 5 — Read the answer and find the files
      • 4.6. Step 6 — Come back later
      • 4.7. What next?
    • 5. How LatticeMind works
      • 5.1. The conversation loop
      • 5.2. Letting routine work go ahead
      • 5.3. Steering while it works
      • 5.4. One project, one solver
      • 5.5. What you can rely on
    • 6. Projects & the workspace
      • 6.1. The folder you start in is the project
      • 6.2. Anatomy of a project folder
      • 6.3. Where projects may be created
      • 6.4. Ordinary file work in a folder you trust
      • 6.5. Resuming and organizing work
    • 7. Interactive commands
      • 7.1. In a research conversation
      • 7.2. Changing the model
      • 7.3. Choosing where calculations run
      • 7.4. Answering a permission request
        • 7.4.1. Approve-for-me
      • 7.5. Steering the work
      • 7.6. The latticemind quick palette
      • 7.7. Where to go deeper
    • 8. The web console
      • 8.1. Starting a conversation
      • 8.2. The top bar
      • 8.3. Conversation
      • 8.4. Control room
      • 8.5. Choosing a model
      • 8.6. Choosing where calculations run
      • 8.7. The classic dashboard
  • 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. Growing the project, turn by turn
      • 1.7. Inspecting the project
      • 1.8. What you learned
    • 2. GaAs: band structure along the FCC path
      • 2.1. The prompt
      • 2.2. What LatticeMind does
      • 2.3. The results
      • 2.4. An honest zero
      • 2.5. What you learned
    • 3. Aluminium: a k-point convergence study
      • 3.1. The prompt
      • 3.2. What LatticeMind does
      • 3.3. The results
      • 3.4. What you learned
    • 4. Ferromagnetic nickel: a two-step spin DOS
      • 4.1. The prompt
      • 4.2. What LatticeMind does
      • 4.3. The result
      • 4.4. What you learned
    • 5. Building alloys & supercells (SiGe)
      • 5.1. The prompt
      • 5.2. What LatticeMind does
      • 5.3. Varying the alloy
      • 5.4. What you learned
    • 6. Aluminium (111): a work function converged with slab thickness
      • 6.1. The prompt
      • 6.2. What LatticeMind does
      • 6.3. Results
      • 6.4. Try next
  • Advanced tutorials
    • 1. Running on a remote machine or cluster
      • 1.1. Before you start
      • 1.2. Part 1 — A remote workstation from a conversation
      • 1.3. Part 2 — A Slurm cluster with latticemind quick
        • 1.3.1. Step 1 — Define the cluster profile
        • 1.3.2. Step 2 — Select and test it
        • 1.3.3. Step 3 — Build, preview, and submit
        • 1.3.4. Step 4 — Track and fetch
        • 1.3.5. Recovering an interrupted job
      • 1.4. Safety and cost
    • 2. NanoDCAL: electronic structure and transport
      • 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
    • 3. Reproducing a published figure: two-dimensional altermagnets
      • 3.1. Before you start
      • 3.2. The request
      • 3.3. What LatticeMind does
      • 3.4. The figure
      • 3.5. Tips
  • Reference
    • 1. Settings & configuration reference
      • 1.1. Where settings come from
      • 1.2. AI provider & models
      • 1.3. Reports & output location
      • 1.4. Release update notice
      • 1.5. Web UI
      • 1.6. Solver commands, license & pseudopotentials
      • 1.7. Parallel execution
      • 1.8. Remote / HPC execution
      • 1.9. Documentation retrieval
      • 1.10. Structure sourcing
      • 1.11. A complete .env example
    • 2. Command-line & interactive commands
      • 2.1. Console commands
      • 2.2. Starting a conversation
      • 2.3. Shell discovery and one-shot commands
      • 2.4. Releasing a long calculation (latticemind quick)
      • 2.5. latticemind-web options
      • 2.6. Remote utility subcommands
      • 2.7. The latticemind quick command palette
      • 2.8. Reports
      • 2.9. Environment variables
    • 3. Remote & HPC execution
      • 3.1. In a research conversation
      • 3.2. With latticemind quick
      • 3.3. Step 1 — Confirm plain SSH works
      • 3.4. Step 2 — Describe the target
      • 3.5. Step 3 — Select and test the profile
      • 3.6. Step 4 — Launch and track jobs
      • 3.7. Serial-only guardrails
      • 3.8. Runtime profiles (deployment context)
    • 4. Solvers & calculation types
      • 4.1. RESCU calculation types
      • 4.2. VASP calculation types (preview)
      • 4.3. NanoDCAL in a conversation
      • 4.4. How the solver is chosen
      • 4.5. Choosing between solvers
    • 5. NanoDCAL support
      • 5.1. In a research conversation
      • 5.2. Configure NanoDCAL before the first run
      • 5.3. Calculation types you can request
      • 5.4. Continuing a transport project
      • 5.5. Publish-ready figures and numeric summaries (latticemind quick)
      • 5.6. Execution options
  • Contact Us
  • Release notes
    • LatticeMind 0.5.1
    • LatticeMind 0.5.0
    • LatticeMind 0.4.0
    • LatticeMind 0.3.1
    • LatticeMind 0.3.0
    • LatticeMind 0.2.0
    • LatticeMind 0.1
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