XACS

Xiamen Atomistic Computing Suite

XMVB

XMVB

A Valence Bond Theory Based Quantum Chemistry Program

XMVB

XEDA

XEDA

A General and Multipurpose Energy Decomposition Analysis Program

XEDA

Utils

MLatom

A Package for Atomistic Simulations with Machine Learning

MLatom
News
27
March
2024

Training and using machine learning potentials with MLatom@XACS

MLatom@XACS is a powerful tool for training and using machine learning potentials. It supports a wide variety of representative potentials.

26
March
2024

Surface hopping dynamics with MLatom is coming: Join online broadcast!

We will hold online broadcast demonstrating new features on April 3, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel.

22
March
2024

Tutorial on analytical calculation of excited-state energy decomposition with XEDA@XACS

Prof. Su's group has recently developed the GKS-EDA(TD) method, which is based on GKS-EDA, for quantitatively investigating the nature of intermolecular interactions in excited states.

20
March
2024

MLatom 3.2.0 is released!

This is a major release with many new features, usability and performance improvements, and bug fixes.