XACS
Xiamen Atomistic Computing Suite
News
8
May
2024
Quasi-classical trajectories to study reaction mechanisms like in PNAS and JACS papers!
In this tutorial, we show how to perform such simulations with the newly released MLatom 3.5.0 on an example reproducing the above PNAS paper.
30
April
2024
Optimize molecular geometries easier with MLatom 3.4.0
Released on 29.04.2024.
22
April
2024
Join online broadcast: Active learning for building your data and machine learning potentials
In the broadcast, we will demonstrate how MLatom@XACS can be used for accelerating expensive quantum chemical simulations via efficient building of robust machine learning potentials.
17
April
2024
JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training
See our paper in JPCL for more details as well as the tutorials on how to use MLatom for such simulations.