Embedded Files
Software Development
Personal research interests and ongoing development:
Algorithm Development — Exploring efficient computational methods
PES Exploration Automation — Automating potential energy surface mapping workflows
Catalysis of Metal Complexes — Computational studies on coordination chemistry and catalytic mechanisms
Development tools in progress. Machine learning applications coming soon.
2026.02.27
I have two programs to finalize and submit for publication, but I'm currently short on spare time.
These programs can be downloaded here after their publication.
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And I will continue updating the code as time permits.
Cafe
Cafe
PCMQ Cluster — Platform for Chemistry and Materials Quests
A private HPC cluster for computational chemistry research and materials science.
Currently under construction.
Software Stack: ORCA · xtb · Quantum ESPRESSO · Psi4
Coming soon — tools, scripts, and publications related to personal research interests.
Open to Collaboration
Interested in projects related to Machine Learning, Computational Chemistry, Physical Chemistry, or Materials research? Have an idea you'd like to explore together? Feel free to reach out for discussion.
📧 yilin.liu@pcmq.net
📧 dapeng.zhang@pcmq.net
Curiosity drives my research. Inspiration comes from unexpected places, and I pursue what sparks my interest.
These are my "hobbies" outside of work, though my job is also research.
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