Redesigning an application forcomputational chemists to servetheir quantum-chemical database

Abstract: Computational chemists have access to a web application called Virtual Chemistry which provides models and input data for molecular simulations. The data comes from a database called the Alexandria library, which is continuously worked on by a research group. In addition to Virtual Chemistry another application called Gentop is available which provides further inputs for simulations. Virtual Chemistry is aged with an architecture mainly developed in PHP and Ajax and the demands for the applications capabilities have changed. The areas in the application which is in need for improvements are compatibility with Gentop, maintainability, portability and some usability. The objective of this thesis was to develop a new prototype of Virtual Chemistry to address these issues. During the requirements analysis the use of the frameworks Angular, NodeJs and Docker was motivated with TypeScript as the main language. The prototype was later evaluated with a quantitative task analysis, Google lighthouse and by doing a deployment test. All the results showed improvements in their areas with the task performance halving the time it took to perform a certain task. The prototype laid a solid foundation for being built upon in the future.