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

PreCal

XSCF

An Electronic Structure Calculation Program

XSCF

XGUI

XGUI

A Graphic Interface for XMVB Calculation and Orbital Visualization

XGUI

AFCG

AFCG

Automatic Generator of Formula and Code Based on Nonorthogonal Orbitals

AFCG
News
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23
March
2023

Release Note of XMVB v3.1

We are pleased to announce that XMVB@XACS version 3.1 is available now. Two major improvements are implemented in the update: 1. Hybrid MPI/OpenMP parallelization 2. Symmetry control during SCF

19
March
2023

第二届厦门原子计算套件(XACS)研讨会（第一轮通知）

第二届厦门原子计算套件(XACS)研讨会将于2023年5月12日至15日在厦门大学举办。欢迎从事相关研究的科研人员和师生踊跃参加。

23
February
2023

Top Cited Article 2021-2022: XEDA in J. Comput. Chem.

XEDA is a fast and multipurpose energy decomposition analysis (EDA) program

16
February
2023

The 2nd SMLQC seminar

The 2nd SMLQC seminar (smlqc.mlatom.com) will be given by Max Pinheiro Jr on Feb. 16, 2023.