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Institutions

• Japan Atomic Energy Agency (JAEA)
• Center for Computational Science and E-systems (CCSE)

Electronic structure calculation softwares

• SMASH
• ABINIT-MP
• CP2K
• DFTB+
• GAMESS
• GAUSSIAN
• MOLPRO
• NTCHEM
• ORCA
• PHASE/0
• QUANTUM ESPRESSO
• TURBOMOLE
• VASP

Molecular dynamics softwares

• AMBER
• BOSS
• CHARMM
• TINKER

Machine learning potential softwares

• AENET
• MTP

Vibrational structure calculation softwares

• SINDO