PRISM builds on the work of many open-source projects and public data providers.
We gratefully acknowledge the following communities and teams.
Provider
Description
Access
OPTIMADE Open Materials Database API standard; 40+ federated providers
Federation API
Materials Project Comprehensive computed materials properties (Lawrence Berkeley National Lab)
Native API
OQMD Open Quantum Materials Database (Northwestern University)
OPTIMADE
AFLOW Automatic FLOW for Materials Discovery (Duke University)
OPTIMADE
COD Crystallography Open Database
OPTIMADE
JARVIS Joint Automated Repository for Various Integrated Simulations (NIST)
OPTIMADE
Materials Cloud Open research data platform (EPFL / MARVEL)
OPTIMADE
OMAT24 Open Materials 2024 dataset (Meta FAIR)
HuggingFace
arXiv Open-access scientific preprints (Cornell University)
Public API
Semantic Scholar Academic search and citation analysis (Allen AI)
Public API
Lens.org Patent and scholarly literature search (Cambia)
API
Simulation & Thermodynamics
Project
Description
License
pyiron Integrated development environment for computational materials science
BSD 3-Clause
pyiron_base Job management, HDF5 storage, HPC queue integration
BSD 3-Clause
pyiron_atomistics Atomistic simulation wrappers (LAMMPS, VASP, Sphinx, GPAW)
BSD 3-Clause
pyiron_workflow DAG-based computational workflow engine
BSD 3-Clause
pycalphad CALPHAD equilibrium calculations and phase diagrams
MIT
ASE Atomic Simulation Environment (DTU)
LGPL 2.1+
Machine Learning & Feature Engineering
Project
Description
License
scikit-learn Machine learning algorithms (Random Forest, GBR, Linear)
BSD 3-Clause
XGBoost Gradient boosting framework
Apache 2.0
LightGBM Light gradient boosting (Microsoft)
MIT
Optuna Hyperparameter optimization framework
MIT
pymatgen Materials analysis library (Materials Project)
MIT
matminer Materials feature engineering (LBNL)
MIT
MatGL Pre-trained GNNs: M3GNet, MEGNet, CHGNet, TensorNet (UC San Diego)
BSD 3-Clause
CrabNet Transformer model for composition-based property prediction
MIT
Project
Description
License
Click CLI framework
BSD 3-Clause
Rich Terminal formatting, tables, panels, spinners
MIT
prompt_toolkit Interactive terminal input
BSD 3-Clause
FastMCP Model Context Protocol server framework
MIT
pandas Data analysis and manipulation
BSD 3-Clause
matplotlib Plotting and visualization
PSF
SQLAlchemy Database ORM
MIT
httpx Async HTTP client
BSD 3-Clause
tenacity Retry with exponential backoff
Apache 2.0
HuggingFace Datasets Dataset streaming and loading
Apache 2.0
Provider
SDK
License
Anthropic (Claude)anthropic
MIT
OpenAI (GPT)openai
MIT
Google (Gemini)google-cloud-aiplatform
Apache 2.0
OpenRouter via openai SDK
N/A (service)
Premium Lab Service Partners
Partner
Service
Category
Berkeley Lab A-Lab Autonomous solid-state synthesis (Ceder Group)
A-Labs
Kebotix ChemOS automated R&D platform
A-Labs
Matlantis Universal neural network potential (Preferred Networks)
Cloud DFT
Mat3ra Cloud materials simulation platform
Cloud DFT
HQS Quantum Simulations Quantum chemistry simulation toolkit
Quantum
AQT Trapped-ion quantum computing (ARNICA)
Quantum
SSRL/SLAC Stanford Synchrotron Radiation Lightsource
Synchrotron
Project
Description
License
Markdown Markdown to HTML conversion
BSD 3-Clause
WeasyPrint HTML to PDF rendering
BSD 3-Clause
PRISM is developed by MARC27 -- ESA SPARK Prime Contractor, ITER Supplier.