rociomer

Rocío Mercado Oropeza's repositories

Example implementations of common machine learning projects in chemistry.

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Scripts for preparing input files for molecular dynamics simulations of gases in MOF-74 analogues using the DFT-derived force field in LAMMPS.

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General compchem "cheat sheets".

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A Python program written for the generation of interpenetrated covalent organic framework structures.

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A BASH script for abbreviating journal titles in a bib file using CASSI abbreviations.

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Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

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My solutions to https://adventofcode.com/

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DFT-derived force field parameters for carbon dioxide, water, and methane in MOF-74 frameworks.

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Data and scripts to generate figures for the data sharing perspective.

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Graph neural networks for molecular design.

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A BASH shell script for converting dump files from structural relaxations in LAMMPS to CSSR file format in one step.

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Converts an xyz file to an RDKit mol object

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