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
12
June
2024

JCTC: Surface hopping dynamics with QM and ML methods

XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has recently published a paper in JCTC about the versatile Python implementation of surface-hopping dynamics.

5
June
2024

DFT calculations online on XACS cloud

Want to run DFT calculations in an easy way? Search no more!

29
May
2024

Transfer learning for better AI models with less data

Transfer learning (TL) is an often-used technique in machine learning that helps you train better AI models.

22
May
2024

Nat. Commun.: Accelerating reliable multiscale quantum refinement of protein-drug systems enabled by AIQM1

Recently, the Chung group at Southern University of Science and Technology (SUSTech) has combined efficient machine learning potentials (MLPs) with multi-scale quantum refinement methods to enhance computational efficiency and reliability.