Tutorial on frequency and thermochemistry calculations with MLatom@XACS

In this tutorial we show how to calculate frequencies of molecules with MLatom.

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MLatom 3.1.1 is released

We have released the version 3.1.1 of MLatom with improvements in the performance and bug fixes.

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Tutorial on geometry optimizations with MLatom@XACS

In this tutorial, we show how to optimize molecular geometries with MLatom. Here, only the optimization of the minima is shown and the optimization of the transition states will be shown elsewhere.

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Bringing the power of equivariant NN potential through the interface of MACE to MLatom@XACS

We have just released the MLatom 3.1.0 version with MACE and show how to use it here.

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Installation Tutorial of MLatom

You can watch a short video demonstrating how to install

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