Adept (C++ library)

ShelXle is a graphical user interface (GUI) for the crystal structure determination program ShelXL,  (more)which is part of the ShelX software package for solving and refining crystal structures using X-ray diffraction data. ShelXle is designed to make it easier to use ShelXL, by providing a user-friendly interface for inputting and editing data, running calculations, and visualizing results. ShelXle is available for Windows, Linux, and macOS, and it can be downloaded from the ShelX website. It is commonly used in the fields of chemistry, materials science, and mineralogy, and it is particularly useful for solving and refining structures of small molecules and inorganic compounds. In addition to ShelXL and ShelXle, the ShelX software package includes a number of other programs for tasks such as generating input files, analyzing data, and visualizing structures. Operating system: Windows, Linux, macOS License: GNU Lesser General Public License

GPOPS-II (General Purpose Optimization Software II) is a software tool for solving optimization prob (more)lems, particularly problems involving the optimization of dynamic systems. It is developed by the software company GPOPS and is used in a variety of applications, including engineering, science, and education. GPOPS-II includes a range of features for solving optimization problems, such as tools for defining optimization objectives and constraints, solving problems using various optimization algorithms, and analyzing results. It is used to study the behavior of dynamic systems and to optimize the performance of systems under various conditions. GPOPS-II is available for Windows, macOS, and Linux operating systems. It is often used in conjunction with other software tools, such as data analysis software and visualization software. Operating system: Mac OS X, Linux, Windows License: Proprietary, Free-of-charge for K - 12 or classroom use. Licensing fees apply for all academic, not-for profit, and commercial use (outside of classroom use)

CASTEP (abbreviation for Cambridge Serial Total Energy Package) is a computer program for performing (more) density functional theory (DFT) calculations on the electronic structure and properties of materials. It is a powerful tool for predicting the properties of a wide range of materials, including crystals, surfaces, and molecules, using first-principles calculations based on the fundamental laws of quantum mechanics. CASTEP is widely used in the fields of physics, chemistry, and materials science, and it is particularly useful for predicting the electronic and optical properties of materials, as well as for studying the structure and stability of different phases of matter. It is available for a variety of platforms, including Windows, Linux, and macOS, and it can be downloaded from the CASTEP website. In addition to performing calculations on the electronic structure of materials, CASTEP can also be used to predict the vibrational and thermal properties of materials, and to study the dynamics of processes such as phase transitions and chemical reactions. Operating system: Linux, MacOS, Windows License: Academic (worldwide) / Commercial

ChemDraw is a software tool that is used for creating and editing chemical structures and reactions. (more) It is a powerful and flexible tool that is widely used in a variety of industries and applications, including chemistry, biology, and pharmaceuticals. ChemDraw includes a range of features for creating and editing chemical structures, including tools for drawing and manipulating molecules, tools for creating and editing chemical reactions, and a library of chemical symbols and structures. It is designed to be easy to use and user-friendly, and it includes a variety of interactive features that allow users to explore and understand chemical concepts in a hands-on way. ChemDraw is widely used in education and research, and it is often used in conjunction with other chemical and scientific software tools. It is a valuable tool for students, educators, and researchers who are interested in exploring and understanding chemical concepts and structures. Operating system: macOS, Microsoft Windows License: Proprietary

Operating system: Linux, Darwin, SunOS License: BSD 3-Clause

KIVA (Kinetic Invariant Variables Algorithm) is a software tool for simulating the behavior of fluid (more) systems, such as internal combustion engines and other types of propulsion systems. It is developed by the software company Los Alamos National Laboratory (LANL) and is used in a variety of applications, including engineering, science, and defense. KIVA includes a range of features for analyzing and predicting the behavior of fluid systems, such as tools for calculating energy levels, optimizing structures, and predicting the properties of materials. It is used to study the performance and efficiency of engines and other fluid systems. KIVA is available for Windows and Linux operating systems. It is often used in conjunction with other software tools, such as data analysis software and visualization software. Operating system: Linux, Unix, Windows License: Proprietary