MACE

The MACE dataset contains approximately 28,000 density functional theory calculations of multicomponent transition metal carbides, used to evaluate their thermodynamic stability and elastic properties.

Papers using MACE (6)

Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials2026Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials' Surfaces2024 · 98 citesThe Quantum Method of Planes -- Local Pressure Definitions for Machine Learning Potentials2025Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides2025Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE2025Efficient and Accurate Spatial Mixing of Machine Learned Interatomic Potentials for Materials Science2025