Collection of Open Science Resources
Computational Materials Science
Database
- Cambridge Crystallographic Data Centre (CCDC): small molecule crystal structures
- Materials Project: inorganic materials and their properties
- Open Quantum Materials Database: DFT calculated thermodynamic and structural properties of materials
- Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset
- Computation-Ready Experimental Covalent Organic Framework (CoRE COF) Database
- MOFX-DB: computational adsorption data for metal-organic frameworks (MOFs)
- AFLOW: material compounds with calculated properties
- Crystallography Open Database: crystal structures of organic, inorganic, metal-organic compounds, and minerals
- NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials: adsorbent materials and measured adsorption properties from the scientific literature
Computational Tool
- RASPA: molecular simulation for adsorption and diffusion in nanoporous materials​
- PorousMaterials: classical molecular modeling of adsorption in porous crystals
- Brick-CFCMC: molecular simulations of single- and multicomponent fluids using Continuous Fractional Component Monte Carlo techniques
- Zeo++: geometry-based analysis of crystalline porous materials
- Reticular Chemistry Structure Resource: symbols for periodic nets of crystalline materials
- Topologically Based Crystal Constructor (ToBaCCo): produce crystallographic information (.cif) files of porous crystals for molecular simulation
- pyIAST: predicts mixed-gas adsorption isotherms from a set of pure-component gas adsorption isotherms in a nanoporous material using Ideal Adsorbed Solution Theory (IAST)
Force Field Parameter
Materials Informatics
- Python Materials Genomics (Pymatgen): Python library for materials analysis
- Materials Data Mining (matminer): Python library for mining the properties of materials
- Joint Automated Repository for Various Integrated Simulations (JARVIS): automate materials discovery and optimization
Research Community
- Nanoporous Materials Genome Center (NMGC)
- Amsterdam Centre for Multiscale Modelling (ACMM)
- Computational Chemical Sciences (CCS) Initiative
- Center for Molecular Modeling
- FAIR Data Infrastructure (FAIR-DI) for Physics, Chemistry, Materials Science, and Astronomy
- Materials Science Community Discourse
- Materials Cloud
- Catalysis Hub
- MOF+
- Materials Genome Initiative
Computation Molecular Science
- PubChem Database: chemical molecules and their activities against biological assays
- ChemSpider Database: chemical structures
- Melting Point Dataset: Jean-Claude Bradley Open Melting Point Dataset
- MoleculeNet: a benchmark for molecular machine learning
- Chemical Computing Group: research software for computational chemistry
- ChEMBL Database: bioactive molecules with drug-like properties
- GDB Database: small organic molecules
- ZINC Database: commercially-available compounds
Explainable Artificial Intelligence (XAI)
Machine Learning Education
Scientific Writing
Others
- CAS Source Index (CASSI): a database of bibliographic information (e.g., publication abbreviations)