- 👋 Hi, I’m Surajit Nandi
- 👀 I’m interested in cheminformatics, computational chemistry, and machine learning.
- 🌱 Currently, I do machine learning based reaction path modelling.
- 💞️ I’m open to collaborate on any projects with cheminformatics, data analysis, machine learning, etc.
- I also help developed another software PyAR
Popular repositories Loading
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largeDFTdata
largeDFTdata PublicData for QM9 molecules and reactions with 76 functionals and 3 basis sets
Python 7
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DFTbondDependency
DFTbondDependency PublicRepository to calculate bond based correction to reaction energy from low-level DFT
Python 1
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ComputeAnalysis
ComputeAnalysis PublicThis is a repository which I used to do various plots in publications using other data. It's lazily written. So, less comments.
Python
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