From the 1 of 12 linked papers with an AI index.
12 papers
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47
The paper introduces ai2-kit, a software toolkit that streamlines AI‑accelerated ab initio workflows for complex chemical systems by providing command‑line and Python interfaces fo…
High-pressure phase stability and superconductivity in La-Zr-H hydrides
Ijaz shahid, Maxim A. Grebeniuk, Jinbin Zhao +8
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolu…
Efficient small-cell sampling for machine-learning potentials of multi-principal element alloys
Yan Liu, Jiantao Wang, Hongkun Deng +3
Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast co…
Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF
Jiantao Wang, Yi-Chi Zhang, Yan Liu +6
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF has recently been reported to achieve an exceptional all-temperature…
Diverse polymorphs and phase transitions in van der Waals InSe
Mingfeng Liu, Jiantao Wang, Peitao Liu +4
Van der Waals InSe has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitio…
-Wave Flat Fermi Surface in Altermagnets Enables Maximum Charge-to-Spin Conversion
Junwen Lai, Tianye Yu, Peitao Liu +4
Altermagnets combine antiferromagnetic order with ferromagnet-like spin splitting, a duality that unlocks ultrafast spin-dependent responses. This unique property creates unprecede…