Towards a Grid enabled system for multicomponent materials design. - Keita Teranishi; Padma Raghavan; Zi-Kui Liu (CCGRID, 2004)

Spectral implementation of an adaptive moving mesh method for phase-field equations. - Weiming Feng 002; Peng Yu; Shenyang Hu; Zi-Kui Liu; Qiang Du 001; Long-Qing Chen (J. Comput. Phys., 2006)

YPHON: A package for calculating phonons of polar materials. - Yi Wang 137; Long-Qing Chen; Zi-Kui Liu (Comput. Phys. Commun., 2014)

Bonding charge density from atomic perturbations. - Yi Wang; William Yi Wang; Long-Qing Chen; Zi-Kui Liu (J. Comput. Chem., 2015)

Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations. - Mingqing Liao; Yong Liu; Shun-Li Shang; Fei Zhou; Nan Qu; Yichuan Chen; Zhonghong Lai; Zi-Kui Liu; Jingchuan Zhu (Comput. Phys. Commun., 2021)

A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles. - Mingqing Liao; Yong Liu; Fei Zhou; Tianyi Han; Danni Yang; Nan Qu; Zhonghong Lai; Zi-Kui Liu; Jingchuan Zhu (Comput. Phys. Commun., 2022)

Comparing Forward and Inverse Design Paradigms: A Case Study on Refractory High-Entropy Alloys. - Arindam Debnath; Lavanya Raman; Wenjie Li; Adam M. Krajewski; Marcia Ahn; Shuang Lin; Shun-Li Shang; Allison M. Beese; Zi-Kui Liu; Wesley F. Reinhart (CoRR, 2023)

nimCSO: A Nim package for Compositional Space Optimization. - Adam M. Krajewski; Arindam Debnath; Wesley F. Reinhart; Allison M. Beese; Zi-Kui Liu (J. Open Source Softw., 2024)

ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling. - Shun Wang; Shun-Li Shang; Zi-Kui Liu; Wenrui Hao (CoRR, 2025)