diegonti

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Diego Ontiveros diegonti

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Computational chemistry student at the University of Barcelona. I use Python for fun and automate boring tasks.

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diegonti/README.md

👋 Hi, I’m @diegonti
💻 I’m interested in computational chemistry and data science
⚛ I’m a Chemistry grad currently doing a PhD in Computational Chemistry at the University of Barcelona
📫 You can reach me at diegonti.doc@gmail.com

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VASP-MXenes VASP-MXenes Public

Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.

Python 13 2
mxgap mxgap Public

MXgap is a Machine Learning tool for quickly predicting the bandgap of MXene compounds with little to no effort.

Python 7
mxene-db mxene-db Public

MXene Database. Contains structural and bandgap data for over 4000 MXene structures.

JavaScript 9
EE EE Public

Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

Python 1
ICC ICC Public

Practical Sessions problems for the Introduction to Scientific Computing course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

Jupyter Notebook
MD_Simulation MD_Simulation Public

EIA Project for the Computational Modelling Master's Degree.

Fortran 2