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cond-mat.mtrl-sci2026
ALKEMIE Agent: an autonomous platform for computational materials design
Hongfu Huang, Yuzhe Li, Ao Xu +14
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented…
cond-mat.mtrl-sci2026
AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulations
Hanyu Liu, Linggang Zhu, Xuanguang Zhang +3
Machine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations…
cond-mat.mtrl-sci2024
Deep Learning Models for Colloidal Nanocrystal Synthesis
Kai Gu, Yingping Liang, Jiaming Su +7
Colloidal synthesis of nanocrystals usually includes complex chemical reactions and multi-step crystallization processes. Despite the great success in the past 30 years, it remains…