EMOS
Getting Started
Introduction to EMOS
What is EMOS?
Key Concepts
Information Units
Features
System Architecture
Core Workflow
Benefits
System Overview
Architecture Overview
Information Units Layer
Databases
Generators
Predictors
Features Layer
Materials Exploration Features
Electronics Application Features
Data Flow
Typical Workflow Pattern
Modular Design Benefits
Integration Patterns
Factory Pattern
Template Method Pattern
Quick Start Guide
Basic Workflow
Step 1: Choose Your Research Goal
Step 2: Select a Feature
Step 3: Configure Information Units
Step 4: Provide Inputs
Example Workflows
Example 1: Finding High-Conductivity Materials
Example 2: Interface Analysis
Example 3: New Material Generation
Common Input Parameters
Universal Parameters
Feature-Specific Parameters
Understanding Results
Result Structure
Interpreting Outputs
Best Practices
Information Unit Selection
Input Guidelines
Result Analysis
Troubleshooting
Common Issues
Information Units
Information Units
Overview
Design Principles
Standardized Interface
Factory Pattern
Consistent Usage Pattern
Adding New Information Units
Databases
Available Databases
ICSD - Inorganic Crystal Structure Database
COD - Crystallography Open Database
OQMD - Open Quantum Materials Database
AFLOWLIB - Automatic-FLOW Database
MP - Materials Project Database
Alexandria - Materials Database
NOMAD - Novel Materials Discovery Repository
JARVIS - Joint Automated Repository for Various Integrated Simulations
Usage Patterns
Basic Database Query
Multiple Database Integration
Error Handling
Best Practices
Database Selection
Query Optimization
Data Validation
Generators
Available Generators
MatterGen - Microsoft’s Crystal Structure Generator
GNoME - Graph Networks for Materials Exploration
iMatGen - Inverse Materials Generator
MatGAN - Materials Generative Adversarial Network
MolGAN - Molecular Generative Adversarial Network
CondDFCVAE - Conditional Deep Feature Consistent VAE
MyGen1 - Custom Generator 1
MyGen2 - Custom Generator 2
Usage Patterns
Basic Material Generation
Property-Targeted Generation
Multi-Generator Workflow
Best Practices
Generator Selection
Input Design
Output Processing
Integration Tips
Predictors
Available Predictors
MatterSim - Materials Simulation Predictor
M3GNet - Materials 3D Graph Network
PFP - Property Fingerprint Predictor
DeepMD - Deep Molecular Dynamics
SynthNN - Synthesis Neural Network
eSEN - Electronic Structure Estimation Network
MyPred1 - Custom Predictor 1
MyPred2 - Custom Predictor 2
Usage Patterns
Basic Property Prediction
Multi-Predictor Validation
Property Screening Workflow
Best Practices
Predictor Selection
Input Preparation
Result Interpretation
Performance Optimization
Features
Features
Feature Architecture
Base Feature Interface
Template Method Pattern
Information Unit Integration
Adding New Features
Materials Exploration Features
Available Features
1. Material Search (ID: 1)
2. Material Generation (ID: 2)
3. Database Extractor (ID: 3)
4. Material Characterization (ID: 4)
5. DFT Calculation (ID: 5)
6. Crystallographic Analysis (ID: 6)
7. Quantum Mechanics (ID: 7)
8. Tensor Analysis (ID: 8)
Common Workflow Patterns
Multi-Feature Material Discovery
Comprehensive Material Analysis
Best Practices
Feature Selection
Input Guidelines
Result Interpretation
Electronics Application Features
Available Features
9. Device Synthesizability (ID: 9)
10. Interface Calculation (ID: 10)
11. Property Prediction (ID: 11)
12. Band Structure (ID: 12)
13. Thermal Management (ID: 13)
14. Reliability Assessment (ID: 14)
15. Process Integration (ID: 15)
16. Advanced Characterization (ID: 16)
Common Workflow Patterns
Device Development Workflow
Performance Optimization Workflow
Application-Specific Guidelines
Semiconductor Devices
Power Electronics
RF/Microwave Devices
Photonic Devices
Best Practices
Feature Selection
Input Guidelines
Result Interpretation
EMOS
Index
Index