AIQM2

AIQM2 is a successor to AIQM1. AIQM2 has an overall improved accuracy, and is particularly better for transition states and IR spectra within harmonic oscillator approximation. AIQM2 is limited to the CHNO elements, while AIQM2@UAIQM is available for all but the 7th row elements. AIQM2 is available via PyPI and on GitHub, AIQM2@UAIQM as described in the UAIQM tutorial.

AIQM2 is based on the GFN2-xTB* semi-empirical method. Calculations with AIQM2 are analogous to other AIQM-series methods, just use AIQM2 as a method name. AIQM2 supports implicit solvents. The PBC implementation is coming soon.

Details are in the paper:

  • Yuxinxin Chen, Pavlo O. Dral*. AIQM2: Better Reaction Simulations with the 2nd Generation of General-Purpose AI-enhanced Quantum Mechanical Method. 2024. Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-j8pxp (2024-10-08).

Citations

If you have used AIQM2, then the following citations are appropriate in your publication:

  • Yuxinxin Chen, Pavlo O. Dral*. AIQM2: Better Reaction Simulations with the 2nd Generation of General-Purpose AI-enhanced Quantum Mechanical Method. 2024. Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-j8pxp (2024-10-08).

  • IR spectra with AIQM2: Yi-Fan Hou, Cheng Wang, Pavlo O. Dral*. Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models. 2024. Preprint on ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-r5prt (2024-11-08).

  • MLatom: Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203.

  • MLatom: Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom: A Package for Atomistic Simulations with Machine Learning, version [add version number], Xiamen University, Xiamen, China, 2013–2024. MLatom.com.

  • GFN2-xTB* Hamiltonian: C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2019, 15, 1652–1671.

  • xtb program: Semiempirical extended tight-binding program package xtb.https://github.com/grimme-lab/xtb.

  • D4: E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys. 2017, 147, 034112.

  • D4 program: E. Caldeweyher, S. Ehlert, S. Grimme, DFT-D4, Version [check your version], (Mulliken Center for Theoretical Chemistry, University of Bonn, [year])

  • ANI model: J. S. Smith, O. Isayev, A. E. Roitberg, Chem. Sci. 2017, 8, 3192

  • TorchANI program: X. Gao, F. Ramezanghorbani, O. Isayev, J. S. Smith, A. E. Roitberg, J. Chem. Inf. Model. 2020, 60, 3408