Software

Implementations in major program packages

• CP2K
• Turbomole (local, non-public version)
• MOVIPAC
• PLUMED (local, non-public version)
• Zagreb surface hopping code (local, non-public version)

Program packages developed in our group

• TrajML: Trajectory-based machine learning for molecular dynamics (10.1080/00268976.2020.1788189)
• MPn EnergyDensity: Møller–Plesset correlation energy density calculator (10.1021/acs.jctc.0c00898, 10.1021/acs.jpclett.1c00900)
• RTAna: Post-processing tool for RT-DFT (10.1021/acs.jctc.0c00755)
• DeepCV: Implementation of DAENN (10.1021/acs.jpclett.1c04004, 10.1021/acs.jcim.2c00883)