MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

10 May 2024 | Han Yang, Chenxi Hu, Yichi Zhou, Xixian Liu, Yu Shi, Jielan Li, Guanzhi Li, Zekun Chen, Shuizhou Chen, Claudio Zeni, Matthew Horton, Robert Pinsler, Andrew Fowler, Daniel Zügner, Tian Xie, Jake Smith, Lixin Sun, Qian Wang, Lingyu Kong, Chang Liu, Hongxia Hao, Ziheng Lu
MatterSim is a deep learning model designed to predict materials properties across a wide range of elements, temperatures, and pressures. It leverages large-scale first-principles computations to learn and simulate atomistic behaviors, achieving up to ten times the accuracy of previous methods. The model serves as a machine learning force field, capable of predicting ground-state structures, energetics, and dynamics under realistic conditions. MatterSim covers a broad compositional and configurational space, enabling it to make accurate predictions for a wide range of applications, including materials discovery, phonon prediction, mechanical property prediction, and phase diagram construction. It also demonstrates high data efficiency, requiring minimal additional training data to fine-tune for specific systems. The model's performance is benchmarked against first-principles methods, showing significant improvements in accuracy and generalizability. MatterSim's ability to predict free energies with sub-10 meV/atom error and its capability to construct temperature- and pressure-dependent phase diagrams open new avenues for materials design and discovery.MatterSim is a deep learning model designed to predict materials properties across a wide range of elements, temperatures, and pressures. It leverages large-scale first-principles computations to learn and simulate atomistic behaviors, achieving up to ten times the accuracy of previous methods. The model serves as a machine learning force field, capable of predicting ground-state structures, energetics, and dynamics under realistic conditions. MatterSim covers a broad compositional and configurational space, enabling it to make accurate predictions for a wide range of applications, including materials discovery, phonon prediction, mechanical property prediction, and phase diagram construction. It also demonstrates high data efficiency, requiring minimal additional training data to fine-tune for specific systems. The model's performance is benchmarked against first-principles methods, showing significant improvements in accuracy and generalizability. MatterSim's ability to predict free energies with sub-10 meV/atom error and its capability to construct temperature- and pressure-dependent phase diagrams open new avenues for materials design and discovery.
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