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Scikit-learn, PyTorch, Openbabel, and RDKit packages. Experience with density functional theory (DFT) calculations. Experience with version control GitHub repositories, and Unix/Linux supercomputing
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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
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-driven materials design" https://www.nature.com/articles/s41524-020-00440-1 2. https://jarvis.nist.gov/ 3. https://www.nist.gov/people/kamal-choudhary Machine learning; Density functional theory; force
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