About XACS

Xiamen Atomistic Computing Suite (XACS) is a platform for fast and accurate molecular quantum mechanical computations with unique insight. It leverages state-of-the-art valence bond theory and energy decomposition analysis of chemical bonding and artificial intelligence methods to break through the limitations of traditional quantum chemical methods.

XACS is based on combined expertise of internationally recognized specialists and developers of the suite’s core packages:  XMVB  for valence bond theory calculations,  XEDA  for energy decomposition analysis, and  MLatom  for artificial intelligence simulations. We promote research in relevant fields around the world by providing our packages and online cloud computing services for free for academic and non-commercial purposes (such as education and research). In addition, we hold and assist in regular trainings of next-generation specialists, where the users can  learn relevant theories and obtain practical skills in performing computations.





Users Around The World
There are 1110 users in 55 countries around the world