Pinned Repositories
bde_hat
Generation of hydrogen atom transfer reaction dataset and complementary codes
energy_predictor_HAT
Prediction of activation energies with on-the-fly quantum mechanical descriptors
TS-tools
This is the repository corresponding to the TS-tools project.
autoCDFT
an automated c-DFT analysis
dl-chem-101
Example implementations of common machine learning projects in chemistry.
IQ
Códigos de las clases prácticas de Informática Química impartidas en la Universidad de la Habana
javialra97.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
multitask_QM_GNN
SciCompforChemists
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
TS-tools
This is the repository corresponding to the TS-tools project.
javialra97's Repositories
javialra97/autoCDFT
an automated c-DFT analysis
javialra97/dl-chem-101
Example implementations of common machine learning projects in chemistry.
javialra97/IQ
Códigos de las clases prácticas de Informática Química impartidas en la Universidad de la Habana
javialra97/javialra97.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
javialra97/multitask_QM_GNN
javialra97/SciCompforChemists
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
javialra97/TS-tools
This is the repository corresponding to the TS-tools project.