A-MLatom and MLatom@XACS

A-MLatom and MLatom@XACS are the high-end versions of MLatom providing additional features that are not available in open-source MLatom, such as full access to the latest state-of-the-art AI models, fast and accurate methods for IR and Raman spectra, and quality-of-life improvements. These features are made available in A-MLatom & MLatom@XACS often before they are officially published in peer-reviewed journals which are too slow to timely reflect the fast progress in AI and computational chemistry. Throughout this documentation, you will find this additional features marked as:

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Currently, you can only use this feature with A-MLatom and MLatom@XACS, i.e., you can only perform such calculations on the XACS cloud (registration and basic use is free but you may want to request more computing time) or request the copy of A-MLatom for your local use. It is not available yet in the open-source MLatom.

For many of such features, we upload preprints describing the foundations of their theoretical backgrounds.

What is the difference A-MLatom and MLatom@XACS?

The differences between A-MLatom and MLatom@XACS are:

  • A-MLatom can be purchased and installed for fully local and private use.

  • MLatom@XACS can only be used at the XACS cloud computing service, where generous amount of computing time is free for academic use and you can purchase more computing time for heavy simulations.

  • MLatom@XACS is always up-to-date while A-MLatom has to be updated locally.

Additional features at a glance

  • UAIQM – our best offering in the universal interatomic potential models.

  • faster methods for IR and Raman spectra, including based on UAIQM and GFN2-xTB.

  • faster implementation of the DFT-based methods, including UAIQM with the DFT baselines.

How to get A-MLatom?

Please write to contact@mlatom.com with the inquiry.

How to get more computing time for MLatom@XACS calculations?

Please write to xacs@xmu.edu.cn with the inquiry.