Beyond MD17: the reactive xxMD dataset

Keyphrases

• Chemical Reaction 100%
• Force Field Model 100%
• Density Functional Theory 33%
• Multireference 33%
• Geometric Deformation 33%
• Computational Chemistry 33%
• Force Field 33%
• Potential Energy Surface 33%
• Bond Breaking 33%
• Ground Electronic State 33%
• Wavefunction Theory 33%
• Nonadiabatic Dynamics 33%
• New Dataset 33%
• Predictive Error 33%
• Equilibrium Zone 33%
• Adiabatic Dynamics 33%
• Popular 33%
• Excited State Molecular Dynamics 33%

Chemistry

• Excited State 100%
• Electronic State 100%
• Molecular Dynamics 100%
• Potential Energy Surface 100%
• Computational Chemistry 100%
• Density Functional Theory 100%

Material Science

• Density 100%
• Surface Energy 100%