Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Ranking
Overall
79
Content
95
Popularity
41
Observed public metrics from 1 member.
Merged summary
TL;DR - Thermodynamic interatomic potentials extend static energy models to predict Gibbs free energies and thermodynamic responses for crystalline materials. This could enable high-throughput discovery of finite-temperature phase stability.
- TIP[UMA] builds on the universal UMA potential and learns free energies across quasi-harmonic and molecular-dynamics fidelity levels.
- Automatic differentiation yields temperature- and pressure-dependent thermodynamic responses.
- A single evaluation can produce a crystal’s equation of state and identify phase transitions, including dynamically stabilized phases.
- Fine-tuning supports alloy solubility limits and miscibility-gap predictions.
Sources (1)
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Public signals
Semantic Scholar citations 0 · Semantic Scholar influential citations 0
TL;DR - Thermodynamic interatomic potentials extend static energy models to predict Gibbs free energies and thermodynamic responses for crystalline materials. This could enable high-throughput discovery of finite-temperature phase stability.
- TIP[UMA] builds on the universal UMA potential and learns free energies across quasi-harmonic and molecular-dynamics fidelity levels.
- Automatic differentiation yields temperature- and pressure-dependent thermodynamic responses.
- A single evaluation can produce a crystal’s equation of state and identify phase transitions, including dynamically stabilized phases.
- Fine-tuning supports alloy solubility limits and miscibility-gap predictions.