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Sergi-Ortiz/README.md

Bewelcomed to my GitHub page! 🤠

About me

I am a Bachelors student majoring in both Physics 🔭 and Chemistry 🧪 at Universitat Autònoma de Barcelona.

  • 👨‍💻 I am working on Machine Learning Potentials and simulation of proteic systems.
  • 📚 I am interested in theoretical and computational Chemistry and also Deep Learning.
  • 📈 I look forward to collaborate on tipics involving MLPs and other Computational Chemistry related fields!
  • 📫 Definetely do reach out to me if our scientific interests align at sergiortizropero@gmail.com

🛠️ Code Languages and Computational Tools

Python  TF  Bash  Gaussian  GOLD  Chimera USCF  GROMACS 

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  1. NNPs_TFG NNPs_TFG Public

    Physics bachelor's thesis project focused on testing the physical adequacy and physical foundations of MLIPs in the context of molecular simulations.

    Jupyter Notebook 1 1

  2. CompChem_TFG CompChem_TFG Public

    Scripts used in the Chemistry bachelor's thesis project about the positional regioselectivity of human ALOX15

    Jupyter Notebook

  3. COSAN_MLIP COSAN_MLIP Public

    Atomistic study of COSAN using MLIPs as level of theory and MD

    Jupyter Notebook

  4. GSM_TS_MLIP GSM_TS_MLIP Public

    Growing string method (GSM) and TS optimization for MLIP via pyGSM and Pysisyphus

    Jupyter Notebook

  5. quick_ML-MM quick_ML-MM Public

    Quickly set up QM/MM and ML/MM jobs for enzymatic reaction analysis

    Jupyter Notebook