PRISM: Platform for Research in Intelligent Synthesis of Materials

  ██████╗ ██████╗ ██╗███████╗███╗   ███╗
  ██╔══██╗██╔══██╗██║██╔════╝████╗ ████║
  ██████╔╝██████╔╝██║███████╗██╔████╔██║
  ██╔═══╝ ██╔══██╗██║╚════██║██║╚██╔╝██║
  ██║     ██║  ██║██║███████║██║ ╚═╝ ██║
  ╚═╝     ╚═╝  ╚═╝╚═╝╚══════╝╚═╝     ╚═╝

A next-generation command-line interface for materials science research, powered by the OPTIMADE API network and Large Language Models.

---

PRISM is a powerful, intuitive tool designed to streamline the process of materials discovery. It provides a single, unified interface to query dozens of major materials science databases and leverages the latest advances in AI to make your search process more natural and efficient.

PRISM is a powerful, intelligent tool designed to revolutionize materials discovery. It provides a unified interface to query dozens of major materials science databases and leverages cutting-edge AI to make research natural, efficient, and conversational.

🌟 Key Features

Intelligent Conversational Search

• Dynamic Interactive Mode: PRISM conducts intelligent conversations, asking targeted questions based on your research goals
• Multi-Step Reasoning: Enable --reason flag for detailed scientific analysis with step-by-step reasoning
• Adaptive Learning: The system learns from OPTIMADE API responses to refine filters automatically

Unified Database Access

• 40+ Databases: Access Materials Project, OQMD, COD, JARVIS, AFLOW, and many more through a single interface
• OPTIMADE Standard: Built on the Open Databases Integration for Materials Design specification
• Smart Provider Selection: AI automatically selects the best database for your query

Multiple LLM Support

• Currently Supported: OpenAI, Google Vertex AI, Anthropic, OpenRouter
• Coming Soon: Perplexity, Grok (xAI), Ollama (local models), PRISM Custom Model (trained on materials literature)
• Quick Switching: Instantly switch between configured LLM providers

Advanced Search Capabilities

• Natural Language: Ask questions like "Materials for space applications with high radiation resistance"
• Structured Search: Traditional parameter-based searching with elements, formulas, properties
• Token-Optimized: Smart conversation summarization to respect API limits

🚀 Core Technologies

• OPTIMADE: Industry-standard API for materials database integration
• MCP (Model Context Protocol): Intelligent system translating natural language to database queries
• Adaptive Filters: Self-correcting filter generation with error feedback loops
• BYOK (Bring Your Own Key): Full control over LLM usage and costs

📋 Command Reference

Main Commands

prism (Interactive Mode)

Start PRISM without arguments for an interactive session:

prism
# Ask questions, press 's' to switch LLM, or Enter to exit

prism ask - Intelligent Natural Language Search

prism ask "Materials for battery electrodes" [OPTIONS]

Advanced Options:

• --interactive: Dynamic conversational refinement with targeted questions
• --reason: Multi-step scientific reasoning and analysis
• --providers TEXT: Specific databases to search (cod,mp,oqmd,aflow,jarvis)
• --debug-filter TEXT: Developer mode - bypass LLM with direct OPTIMADE filter

Examples:

# Basic natural language query
prism ask "High entropy alloys with titanium"

# Interactive consultation mode
prism ask "Materials for space applications" --interactive

# Multi-step reasoning analysis
prism ask "Why are these materials suitable for batteries?" --reason

# Target specific database
prism ask "Perovskite structures" --providers "mp,cod"

prism search - Structured Parameter Search

prism search [OPTIONS]

Options:

• --elements TEXT: Elements that must be present ("Si,O,Ti")
• --formula TEXT: Exact chemical formula ("SiO2")
• --nelements INTEGER: Number of elements (2 for binary compounds)
• --providers TEXT: Specific databases to query

Examples:

# Find titanium dioxide polymorphs
prism search --formula "TiO2"

# All ternary compounds with lithium and cobalt
prism search --elements "Li,Co" --nelements 3

# Iron-containing materials from OQMD only
prism search --elements "Fe" --providers "oqmd"

Provider and Configuration

prism switch-llm - Quick LLM Provider Switching

prism switch-llm

• Lists all configured providers with current selection
• Shows upcoming providers (Perplexity, Grok, Ollama, PRISM Custom)
• One-command switching between active providers

prism optimade list-dbs - Database Discovery

prism optimade list-dbs  

• Lists all 40+ available OPTIMADE databases
• Shows provider IDs for use with --providers flag
• Real-time database availability status

prism advanced - System Management

prism advanced configure  # Set up LLM providers and database
prism advanced init       # Initialize local SQLite database

prism docs - Documentation

prism docs save-readme   # Generate README.md
prism docs save-install  # Generate INSTALL.md  

🎯 Usage Scenarios

Research Discovery

# Start broad, get refined through conversation
prism ask "Materials for solar panels" --interactive

Q1: Are you looking for photovoltaic materials, transparent conductors, or protective coatings?
Your answer: Photovoltaic materials with high efficiency

Q2: What type of solar cell technology - silicon, perovskite, or organic?
Your answer: Perovskite and silicon

Q3: Are you interested in single junction or tandem cell materials?
Your answer: Tandem cells

Property-Based Search

# Multi-step reasoning for complex queries
prism ask "Why do these materials have high thermal conductivity?" --reason

Step 1: Understanding the Query
[Analysis of thermal conductivity factors]

Step 2: Data Analysis  
[Examination of crystal structures and bonding]

Step 3: Scientific Conclusions
[Materials science principles explaining properties]

Database-Specific Research

# Target materials databases by expertise
prism ask "Experimental crystal structures" --providers "cod"
prism ask "DFT-calculated properties" --providers "mp,oqmd"  
prism ask "2D materials" --providers "mcloud,twodmatpedia"

🔧 LLM Provider Configuration

PRISM supports multiple LLM providers with easy switching:

Active Providers

1. OpenAI (OPENAI_API_KEY): GPT-4, GPT-3.5-turbo
2. Google Vertex AI (GOOGLE_CLOUD_PROJECT): Gemini models
3. Anthropic (ANTHROPIC_API_KEY): Claude models
4. OpenRouter (OPENROUTER_API_KEY): Access to 200+ models

Coming Soon

5. Perplexity (PERPLEXITY_API_KEY): Research-focused AI
6. Grok (GROK_API_KEY): xAI's conversational model
7. Ollama (OLLAMA_HOST): Local model deployment
8. PRISM Custom (PRISM_CUSTOM_API_KEY): Materials science-trained model

Quick Setup

prism advanced configure
# Choose provider → Enter API key → Ready to go!

# Or switch anytime:
prism switch-llm

🏁 Quick Start

1. Install (see INSTALL.md for full details):

   git clone <repository-url>
   cd PRISM
   python -m venv .venv
   .venv\Scripts\activate  # Windows
   pip install -e .

2. Configure LLM Provider:

   prism advanced configure

3. Start Exploring:

   prism ask "Materials for quantum computing" --interactive

💡 Pro Tips

• Use Interactive Mode for exploratory research with unclear requirements
• Enable Reasoning (--reason) for detailed scientific analysis
• Try Quick Switching - press 's' from main screen to change LLM providers
• Target Databases - use --providers to search specific repositories
• Save Results - run prism advanced init to enable local data persistence

🔬 Advanced Features

• Adaptive Filter Generation: AI learns from API errors to improve query accuracy
• Token Optimization: Smart conversation summarization for efficient API usage
• Error Recovery: Multiple fallback strategies for robust operation
• Database Integration: Save and analyze results in local SQLite database
• Extensible Architecture: Ready for future LLM providers and databases

Ready to revolutionize your materials research? Start with prism and let AI guide your discovery journey!