Thermodynamic integration by neural network potentials based on first-principles dynamic calculations

Engineering & Materials Science

• Thermodynamics 100%
• Molecular dynamics 98%
• Neural networks 70%
• Free energy 69%
• Atoms 60%
• Rubidium 46%
• Melting point 30%
• Machine learning 21%
• Liquids 19%
• Computer simulation 15%
• Temperature 11%
• Costs 11%

Physics & Astronomy

• thermodynamics 78%
• molecular dynamics 62%
• numerical integration 61%
• free energy 47%
• machine learning 37%
• rubidium 32%
• atoms 29%
• solid phases 27%
• liquid phases 24%
• melting 22%
• simulation 22%
• costs 22%
• temperature 17%

Chemical Compounds

• Thermodynamics 72%
• Gibbs Free Energy 43%
• Molecular Dynamics 42%
• Interatomic Potential 42%
• Melting Point 24%
• Simulation 18%
• Liquid 15%
• Weight 15%
• Time 10%