A database for thermodynamic properties and crystal structures calculated based on the density functional theory by a research group in Northwestern University. OQMD provides over one million data generated by using not only experimental crystal structures provided by ICSD but also those obtained by calculations. Users can search data in OQMD by using Python API.
Python library for the Open Quantum Materials Database, a first-principles computational database. qmpy supports several analysis tools such as crystal structures and phase diagrams. Users can perform automatic calculations using VASP.
ChemSpider is a free chemical structure database that provides fast access to over 100 million structures, properties, and related information, and is operated by the Royal Society of Chemistry.
By integrating and linking compounds from hundreds of high-quality data sources, ChemSpider makes it easy to find chemical data from diverse data sources that are freely available for online searching. Users can also add and manage data in a wikipedia-like fashion. Meanwhile, manual curation by the Royal Society of Chemistry continuously improves data quality.
Open Chemistry database that has been in operation since 2004 under the National Institutes of Health (NIH) in the United States. It mainly targets data for small molecules, but information on large molecules such as lipids and peptides are also collected. The database can be accessed via web browser or PUG REST API. The data can be also downloaded from an FTP site.
Python code for a chemical database, PubChem. Users can search data in PubChem by compound name, structural information and so on. It is also possible to receive outputs as a Pandas DataFrame.
Python tool for automatic extraction of chemical substance information from literature. Based on natural language processing algorithms, it can extract substance names and related physical/chemical properties such as melting points and spectra from documents written in English.
A highly efficient framework for crystal structure exploration and property prediction dedicated to material science calculations. This application can automate the setup, execution, and analysis of the results of calculations based primarily on the density functional theory. It provides data on more than millions of crystal structures and can be used for high throughput calculations for material exploration. It also interfaces with various DFT codes (VASP, Quantum ESPRESSO, etc.).
An AI system for predicting protein conformation. It is possible to predict the three-dimensional structure (folding structure) of a protein from its primary sequence (amino acid sequence). It learns hundreds of thousands of protein structure databases and uses DeepMind-based deep learning techniques to predict the conformation of new proteins from their amino acid sequences.
A tool for generating wavevector paths in band calculations of solids. It identifies high-symmetry points in reciprocal space based on the symmetry of the crystal and provides a standardized “path” connecting them. It supports various crystal structure formats (such as POSCAR and CIF) and is compatible with many electronic structure calculation software (e.g., VASP, Quantum ESPRESSO, ABINIT). A web-based interface is also available.