LatticeMind
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
LatticeMind
Index
Index