Multi-Material Lab
Multi-Material Lab is an integrated, research-grade environment for building, simulating, postprocessing and visualizing materials and electronic devices – from atomic structure to experimentally relevant observables.
The platform connects crystal and device construction, VR/AR-enabled visualization, multi-terminal transport (NEGF), bulk linear and nonlinear response, and high-performance distributed computing through a [soon to be integrated] custom-built job distribution engine.
End-to-End Capabilities
Crystal & Device Builder
Create and modify atomic structures and devices directly in the browser. Import from CIF/POSCAR and other common formats, or construct multi-terminal junctions using the interactive geometry panel and export into various 2d/3d formats.
Tools include unit-cell conversion, supercell generation, symmetry-aware transformations, interface matching, and atom-level editing with periodic-table based species selection.
Interactive 3D & VR/AR Visualization
Explore structures and devices in real-time 3D using WebGL and WebXR. Toggle lattice vectors, bonds, magnetic moments, and device regions; export publication-quality snapshots and 3D models.
When supported, the same scenes can be entered in VR/AR for immersive inspection of complex interfaces, heterostructures, and transport geometries.
Multi-Terminal Quantum Transport (NEGF)
Build and analyze multi-terminal devices through a dedicated NEGF environment. Compute lead properties, band structures, and transmission spectra under realistic boundary conditions using tight-binding or OpenMX Hamiltonians.
Multi-terminal configurations and bias profiles are handled in a unified interface suitable for both exploratory studies and systematic device design.
Linear & Nonlinear Response
Access bulk linear-response modules for conductivity and optical response, with an emphasis on frequency-dependent and tensorial properties.
Nonlinear extensions (e.g. higher-order optical response and light–matter interaction tools) are being developed to link microscopic electronic structure with measurable observables.
Data Visualization & Analysis
Visualize results through interactive plots and 3D fields: Fermi-surface cuts, Brillouin-zone paths, spatial distributions, volumetric data, and device-resolved quantities.
All visualization tools are designed with reproducibility in mind, allowing you to reload stored sessions and regenerate figures consistently across runs.
SpeedFarm Distributed Computing
Offload heavy simulations to the SpeedFarm distributed job engine. SpeedFarm orchestrates jobs across local and remote resources, tracking usage and enabling scalable studies that go beyond a single workstation.
Education & Classroom Use
The platform includes a growing set of theoretical notes and hands-on tools (see the Notes tab) designed for introductory to advanced courses in condensed-matter physics, materials science, and nanoelectronics.
Instructors can use these modules for live demonstrations, while students can directly manipulate structures, run simplified simulations, and visualize the underlying physics.
Ongoing and Upcoming Modules
Multi-Material Lab is actively evolving. The following capabilities are under development and will be integrated into the same workflow:
- Hartree–Fock solvers for model Hamiltonians and compact ab-initio–derived systems.
- Density Functional Theory (DFT) interfaces and workflows for electronic structure, forces, and derived observables.
- Magnetic properties: magneto-crystalline anisotropy, interatomic exchange tensors, and Gilbert damping extracted from ab-initio or tight-binding models.
- Electro-optics: optical response in equilibrium and under finite DC bias, with the resulting tensor elements used to simulate electromagnetic propagation by solving Maxwell’s equations.
These modules are intended to connect seamlessly with existing device and bulk workflows, so that the same structures and Hamiltonians can be used across transport, spectroscopy, and magnetism.
Device Setup
Loaded Structures
Isotopes:
Electronic Structure Calculations:
Projects Discussion Panel (Conetents stay on server temporarily.)
About Multi-Material Lab
Multi-Material Lab is designed as a bridge between interactive teaching tools and cutting-edge research infrastructure. The same interface that allows a student to explore a crystal structure for the first time can be used by researchers to prototype realistic device geometries, launch large-scale simulations, and prepare publication-quality figures.
The platform emphasizes transparent, reproducible workflows. Structures, Hamiltonians, simulation parameters, and visualizations are organized so that results can be revisited, shared, and extended without rebuilding the entire pipeline. Community-oriented features enable users to discuss projects, compare methodologies, and refine theoretical interpretations.
For the classroom, the Notes section and associated tools provide guided, hands-on introductions to topics such as band structure, Brillouin-zone sampling, transport in mesoscopic devices, and optical response. For advanced users, the same environment scales to multi-terminal NEGF, nonlinear response, and forthcoming Hartree–Fock, DFT, and magnetic-property modules, all accessible through a single, coherent front end.
Getting Started
- Build or load a structure in the Geometry tab: upload CIF/POSCAR files or construct devices and terminals directly.
- Choose a simulation mode: use the Electronic Structure and Post Processing tabs for bulk response, or the Multi-Terminal Device interface for NEGF-based transport.
- Explore and visualize results: use the Data Visualization tools and VR/AR-enabled viewers to analyze structures, fields, and spectra, and export figures or 3D assets for publications and presentations.
- Scale up with SpeedFarm when available, to distribute demanding calculations over multiple machines while keeping the same browser-based control panel.
Cite this website
@misc{multimateriallab,
title = {Multi-Material Lab},
howpublished = {\url{https://www.multimateriallab.com/}},
note = {Accessed 2025-12-05},
year = {2025}
}
Electronic Structure Viewer
Post-Processing Tools
Data Visualization Tools
Interactive charts and visualization tools for simulation results.
SpeedFarm Job Engine
This tab embeds the SpeedFarm distributed job engine UI. Use it to monitor workers, submit test tasks, and debug distributed runs driven from the Multi-Material Lab environment.