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
9
October
2024

AIQM2 is out: better and faster than B3LYP for reaction simulations!

AIQM2 is the long-awaited successor of the highly successful AIQM1.

1
October
2024

Physically consistent simulation of quantum dissipative dynamics with neural networks

Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics

25
September
2024

JCTC: Physics-informed active learning for accelerating quantum chemical simulations

It shortens molecular simulation time to a couple of days which could have taken weeks of pure quantum chemical calculations.

18
September
2024

One-year overview: from MLatom 3.0 to 3.10

Here we make a summary of the upgrades in case you missed them!