Open source Python package for data mining of materials. It can extract data from more than dozens of databases, perform preprocessing and visualization of extracted data. By combining machine-learning tools such as scikit-learn, users can build machine-learning models with descriptors created from the extracted data.
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.
Python wrapper to manage jobs for the ab initio Monte Carlo package TurboRVB. By combining with a workflow management application, TurboWorkflows, users can perform high-throughput calculations based on TurboRVB.
Open-source software for analyzing scientific data. DAWN can visualize data in various dimensions, from 1D to 3D, and it is also possible to create maps that plot different types of data. It can not only visualize data, but also process data, such as fitting for peak detection. It supports general data formats such as text files and HDF5, as well as data formats such as NeXus, which is used in X-ray experiments.
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 library related to the symmetry of crystal structures. By providing a crystal structure, Spglib can detect information related to the symmetry of the structure, such as symmetry operations, a space group and a primitive cell. It can also generate irreducible wave numbers. Spglib is written in C, but various interfaces are available, including Python, Fortran, and Rust.
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.
Script generation tools to manage large-scale computations on supercomputers and clusters. Moller is provided as part of the HTP-Tools package, designed to support high-throughput computations. It is a tool for generating batch job scripts for supercomputers and clusters, allowing parallel execution of programs under a series of computational conditions, such as parameter parallelism.