计算工具与安装示例

计算工具

1. A web-platform for sharing data and software for computational catalysis research. catalysis-hub.org
2. An environment to facilitate utilization of machine learning within the field of materials science and catalysis. CatLearn
3. A Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry. Periodic NBO software
4. Catalysis Microkinetic Analysis Package. CatMAP
5. Bader Charge Analysis. Bader
6. A theoretical bond-detecting tool for solids. COHP

安装示例

1. Intel® oneAPI Math Kernel Library & Intel® oneAPI HPC Toolkit
2. The Vienna Ab initio Simulation Package

科研网址

1. The Nature Index journals. Nature Index

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