CP2K

Operating system: Windows XP SP3, Windows Vista, Windows 7OS X 10.5, OS X 10.6, OS X 10.7RHEL 5.5 Li (more)cense: Trialware

The Chemistry Development Kit (CDK) is an open-source software library for chemical informatics and  (more)computational chemistry. It is written in the programming language Java, and it is designed to be a flexible and modular platform for developing chemical applications and tools. The CDK includes a wide range of features and tools for working with chemical data, including support for reading and writing a variety of file formats, functions for manipulating and analyzing chemical structures and properties, and tools for visualizing and rendering chemical structures. It also includes a number of algorithms for tasks such as fingerprinting, similarity searching, and 3D modeling. The CDK is widely used in the fields of chemistry, biology, and materials science, and it is particularly useful for tasks such as database management, chemical information retrieval, and chemical structure prediction. It is available for a variety of platforms, including Windows, Linux, and macOS, and it can be downloaded from the CDK website. It is developed and maintained by a community of volunteers, and it is distributed under the GNU Lesser General Public License (LGPL). Operating system: Windows, Linux, Unix, macOS License: LGPL 2.0

WIEN2k is a software package for electronic structure calculations and materials simulation. It is u (more)sed to study the properties of solids, such as their electronic structure, magnetic properties, and structural stability. WIEN2k is based on density functional theory (DFT), a computational method for predicting the behavior of electrons in materials based on quantum mechanics. It is used in research and industry to understand and design materials for a wide range of applications, including electronics, energy storage, and sustainable energy technologies. WIEN2k is developed by the Institute of Solid State Physics at the Vienna University of Technology in Austria and is available for Windows, Linux, and Unix operating systems. Operating system: Linux, Unix License: Proprietary

Operating system: Linux, Microsoft Windows, UNIX, Mac OS X License: GNU GPL v3

NumPy is a library for the Python programming language that is used for scientific computing and dat (more)a analysis. It is a powerful tool for working with arrays and matrices of numerical data, and it is particularly useful for performing mathematical operations on these types of data. NumPy provides a number of functions and tools for working with arrays, including functions for performing mathematical operations on arrays, such as linear algebra operations, statistical operations, and trigonometric functions. It also includes tools for working with arrays, such as sorting, reshaping, and indexing. NumPy is a key component of the scientific Python ecosystem, and it is often used in conjunction with other scientific computing libraries, such as SciPy and Pandas. It is widely used in a variety of scientific and technical fields, including machine learning, data science, and scientific computing. Operating system: Cross-platform License: BSD

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