Crystallography Open Database – an open-access collection of crystal structures

2009/05/29 by S. Gražulis, Saulius Gražulis, Daniel Chateigner +12 · 54 citations
Materials Science · Chemical Engineering · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Catalysis and Oxidation Reactions

paper · pdf · doi:10.1107/s0021889809016690

Abstract

The Crystallography Open Database (COD), which is a project that aims to gather all available inorganic, metal-organic and small organic molecule structural data in one database, is described. The database adopts an open-access model. The COD currently contains ∼80 000 entries in crystallographic information file format, with nearly full coverage of the International Union of Crystallography publications, and is growing in size and quality.

Cited by

• Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes
• First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications
• First-principles Phonon Calculations with Phonopy and Phono3py
• Recent advances in stimuli-responsive framework materials: Understanding their response and searching for materials with targeted behavior
• opXRD: Open Experimental Powder X-ray Diffraction Database
• Crystallography in school
• Large Language Models for Superconductor Discovery
• Phonon density of states of silica (SiO2) nanopore via molecular dynamics simulations
• Generative models for crystalline materials
• Discovery and recovery of crystalline materials with property-conditioned transformers
• Leveraging the Bi₂O₃--Fe₂O₃ Phase Diagram to Tailor BiFeO₃ Structure and Dielectric Response
• Neutron flux impact on rate of expansion of quartz
• Dara: Automated multiple-hypothesis phase identification and refinement from powder X-ray diffraction
• SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
• Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)
• XDXD: End-to-end crystal structure determination with low resolution X-ray diffraction
• Target immobilized phases of heavy metals in hazardous waste based lightweight aggregate
• Quantum ESPRESSO toward the exascale
• A high-resolution in situ X-ray diffraction study of mineral transitions due to post-hydration heating in CM chondrite meteorites
• Coalescence-Induced Growth Doping in a II–VI Magic Size Cluster
• High‐Throughput Computational Screening of Small Molecular Crystals for Sustainable Piezoelectric Materials
• Improving macromolecular structure refinement with metal-coordination restraints
• Understanding the oxidation of pure Tungsten in air and its impact on the lifecycle of a fusion power plant
• Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed
• Strategies to search for two-dimensional materials with long spin qubit coherence time
• Recent advances and applications of deep learning methods in materials science
• Role of idealized surface representations in computational area-selective atomic layer deposition: Assessing trimethoxypropylsilane blocking performance for Al2O3 deposition with crystalline SiO2
• Physics-grounded generative design of inherently stable, novel and controllable crystal structures
• Accelerated data-driven materials science with the Materials Project
• Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules. [europepmc]
• A crystallographic perspective on sharing data and knowledge. [europepmc]
• Organic materials database: An open-access online database for data mining. [europepmc]
• Overview of refinement procedures within REFMAC5: utilizing data from different sources. [europepmc]
• Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. [europepmc]
• Network analysis of synthesizable materials discovery. [europepmc]
• Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints. [europepmc]
• Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. [europepmc]
• 3D Electron Diffraction: The Nanocrystallography Revolution. [europepmc]
• Decoding crystallography from high-resolution electron imaging and diffraction datasets with deep learning. [europepmc]
• 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning. [europepmc]
• Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. [europepmc]
• The Role of Machine Learning in the Understanding and Design of Materials. [europepmc]
• BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database. [europepmc]
• Nano-Hydroxyapatite Derived from Biogenic and Bioinspired Calcium Carbonates: Synthesis and In Vitro Bioactivity. [europepmc]
• Understanding Ring Puckering in Small Molecules and Cyclic Peptides. [europepmc]
• The diversity of three-dimensional photonic crystals. [europepmc]
• Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery. [europepmc]
• Peptide bond planarity constrains hydrogen bond geometry and influences secondary structure conformations. [europepmc]
• OPTIMADE, an API for exchanging materials data. [europepmc]
• GEOM, energy-annotated molecular conformations for property prediction and molecular generation. [europepmc]
• Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity. [europepmc]
• OSCAR: an extensive repository of chemically and functionally diverse organocatalysts. [europepmc]
• A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database. [europepmc]
• A widespread bacterial protein compartment sequesters and stores elemental sulfur. [europepmc]

Related

• The AFLOW Library of Crystallographic Prototypes
• Accessible introductory exercises to crystallography databases and basic practices for undergraduate students
• AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
• Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
• Mercury: visualization and analysis of crystal structures