Chemlab

Chemlab is a high-level programming environment and interactive computational chemistry package. It provides tools for performing molecular mechanics, quantum chemistry, and molecular dynamics simulations. It emphasizes ease of use and rapid prototyping, allowing researchers and students to quickly explore chemical systems and implement new algorithms. Chemlab typically includes features for building molecules, setting up calculations, analyzing results, and visualizing data. Its modular design allows for the integration of different computational chemistry codes and algorithms. While specific features may vary depending on the version or distribution, core functionalities revolve around simplifying and streamlining the computational chemistry workflow. Often utilizes a Python-based scripting interface.