A Cross‐Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations

ABSTRACT We present how to use web technologies to generate a cross‐platform GUI. Specifically, we use Electron to build a cross‐platform desktop application with JavaScript, HTML, and CSS for the PyBEST quantum chemistry package. The interface offers easy access to PyBEST's methods, including Hartree‐Fock (HF), Second‐order Møller‐Plesset perturbation (MP2), pair Coupled Cluster Doubles (pCCD), various Coupled Cluster (CC) ansätze, and Equation of Motion (EOM) approaches. Key features include molecular geometry input, Hamiltonian configuration, and method‐specific settings through a tab‐based interface. The GUI simplifies input generation and provides built‐in validation to prevent common user errors. This development significantly reduces the learning curve for quantum chemistry software, enabling researchers to focus on scientific research rather than technical setup.