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Materials Project

Academic materials data platform for exploring computed structures and properties and preparing materials-discovery research.

Catalog updated ·

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Public link：https://chemaiatlas.com/platforms/materials-project/

Overview

This entry covers the Materials Project website and research data platform. Its official documentation describes data and tools for ML applications. The existing Materials Project API and third-party MCP entries remain separate access tools. Published calculations require attention to methodology; website login and API access conditions must be checked separately.

Key Features

  • Material search by composition, formula or MP identifier
  • Property inspection and structure export

Use Cases

  • Prepare reference data for materials research

How to Use

Read the official documentation, use Materials Explorer search and filters, inspect the material record, and export a structure where appropriate. Record identifiers and calculation methodology.

Related resources

Materials Project API

API

Materials Project API is the Python client project published as mp-api, with official data-access documentation and an optional MCP server entry point declared in its package configuration.

Open sourcePython

Materials Discovery · Scientific Data

Updated

Materials Project MCP (benedictdebrah)

MCP

A third-party MCP server that connects assistant clients to Materials Project through mp_api, with tools for material searches, crystal structures, electronic properties, and other materials data.

Open sourcePython

Materials Discovery · Scientific Data

Updated

NOMAD

Platforms

Academic platform for managing and exploring materials research data, with notebook-based analysis through the NOMAD AI Toolkit.

Open source

Materials Discovery · Scientific Data

Updated

ALIGNN

Model

ALIGNN provides atomistic graph neural networks for materials property prediction, with training workflows, pretrained predictors and ALIGNN-FF force fields for structural optimization.

Open sourcePython

Materials Discovery

Updated

Allegro

Model

Allegro implements an E(3)-equivariant interatomic potential as a NequIP extension, with documented GPU acceleration options and a separate plugin for LAMMPS simulations.

Open sourcePython

Computational Chemistry · Materials Discovery

Updated

ASE Skill (Jinzhe Zeng Group)

Skill

An ASE routing Skill in the computational-chemistry-agent-skills collection that separates workflow preparation from calculator configuration and delegates execution elsewhere.

Computational Chemistry · Materials Discovery

Updated

Related guides

Workflows

AI for Materials Science: Tools, Agents and Skills

A practical guide to materials databases, research agents and scientific Skills: how to organize crystal screening, computation and analysis while keeping convex-hull, equilibrium, phonon and experimental-stability claims distinct.

· 9 min read
Overview

How to Build a Chemistry AI Agent Stack

Design a chemistry AI agent stack by separating language models, orchestration, Skills, MCP interfaces, APIs, libraries and data. Follow proposed molecular and materials workflows, define input/output contracts, and plan permissions, evaluation and reproducible deployment.

· 9 min read