An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.
COMmon Bayesian Optimization Library (COMBO) is an open source python library for machine learning techniques. COMBO is amenable to large scale problems, because the computational time grows only linearly as the number of candidates increases. Hyperparameters of a prediction model can be automatically learned from data by maximizing type-II likelihood.
A fee-charging structure database of organic materials crystal structures. Three-dimensional structure data of small molecules and metal-organic crystals determined by the X-ray diffraction measurement can be downloaded. The data are compiled and distributed by the Cambridge Crystallographic Data Centre (CCDC).
An open-access database of crystal structures. This database includes structural data of organic, inorganic, metal-organic compounds and minerals. At the end of 2017, this database contains about 400,000 entries. Three-dimensional structures of crystals can be viewed by GUI on the web.