Code and Database
DigCat: Digital Catalysis Platform
The first digital platform for catalysis analysis, together with the first full electrocatalysis database reported to date, the experimental analysis platform, and the modules of large language model (LLM), AI ChatBot, on-the-fly pH-dependent microkinetic modeling, and on-the-fly machine learning generation.
(with >0.4 million experimental data and >0.4 million computational data)
Current Version: Link;
Related Publication: D. Zhang and H. Li*, "Digital Catalysis Platform (DigCat): A Gateway to Big Data and AI-Powered Innovations in Catalysis", 2024, ChemRxiv, DOI: 10.26434/chemrxiv-2024-9lpb9. Link.
The first digital platform for catalysis analysis, together with the first full electrocatalysis database reported to date, the experimental analysis platform, and the modules of large language model (LLM), AI ChatBot, on-the-fly pH-dependent microkinetic modeling, and on-the-fly machine learning generation.
(with >0.4 million experimental data and >0.4 million computational data)
Current Version: Link;
Related Publication: D. Zhang and H. Li*, "Digital Catalysis Platform (DigCat): A Gateway to Big Data and AI-Powered Innovations in Catalysis", 2024, ChemRxiv, DOI: 10.26434/chemrxiv-2024-9lpb9. Link.
Hero: Hessian Engineering for Atomistic Relaxation Optimization (HERO)
This is a toolkit that speeds up DFT optimization by tuning the Hessian information.
The package is currently in Beta-Version: Link.
Please contact Prof. Hao Li for permission and instructions to use these codes
This is a toolkit that speeds up DFT optimization by tuning the Hessian information.
The package is currently in Beta-Version: Link.
Please contact Prof. Hao Li for permission and instructions to use these codes
CatMath - An On-The-Cloud Predictive Platform for Thermal + Electrocatalysis
Current Version: Link
Permanent DOI: Link
Related Publication: H. Liu, H. Zheng, Z. Jia, B. Zhou, Y. Liu, X. Chen, Y. Feng, L. Wei, W. Yang, and H. Li*, "The CatMath: An Online Predictive Platform for Thermal + Electrocatalysis", Frontiers of Chemical Science and Engineering, 2023, 17, 2156-2160. Link
Current Version: Link
Permanent DOI: Link
Related Publication: H. Liu, H. Zheng, Z. Jia, B. Zhou, Y. Liu, X. Chen, Y. Feng, L. Wei, W. Yang, and H. Li*, "The CatMath: An Online Predictive Platform for Thermal + Electrocatalysis", Frontiers of Chemical Science and Engineering, 2023, 17, 2156-2160. Link
Dynamic Database of Solid-State Electrolyte (DDSE)
Current Version: Link
Permanent DOI: Link
User Instruction: F. Yang, Q. Wang, E. J. Cheng, D. Zhang, and H. Li*, "User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0)", CMC-Computers, Materials & Continua, 2024, 81, 3413-3419. Link.
Related Publication: F. Yang, E. C. D. Santos*, X. Jia, R. Sato, K. Kisu, H. Yusuke, S. Orimo, and H. Li*, "A Dynamic Database of Solid-State Electrolyte (DDSE) Picturing All-Solid-State Batteries", Nano Materials Science, 2024, 6, 256-262. Link
Current Version: Link
Permanent DOI: Link
User Instruction: F. Yang, Q. Wang, E. J. Cheng, D. Zhang, and H. Li*, "User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0)", CMC-Computers, Materials & Continua, 2024, 81, 3413-3419. Link.
Related Publication: F. Yang, E. C. D. Santos*, X. Jia, R. Sato, K. Kisu, H. Yusuke, S. Orimo, and H. Li*, "A Dynamic Database of Solid-State Electrolyte (DDSE) Picturing All-Solid-State Batteries", Nano Materials Science, 2024, 6, 256-262. Link