barbarazam

barbarazam's Stars

• abelcarreras/PyQchem

  Python interface for Q-Chem

  Language:Python207

• PytLab/VASPy

  Manipulating VASP files with Python.

  Language:Python26897

• SUNCAT-Center/CatKit

  General purpose tools for high-throughput catalysis

  Language:Python8450

• weisscharlesj/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.

  Language:Jupyter Notebook21567

• SCM-NV/PLAMS

  Python Library for Automating Molecular Simulations

  Language:Python6524

• ePSIC-DLS/particlespy

  Package for analysing particles in electron microscopy data sets.

  Language:Python1910

• mir-group/flare

  An open-source Python package for creating fast and accurate interatomic potentials.

  Language:Python28767

• hpcleuven/Linux-for-HPC

  Slides, exercises and extra files for the Linux for HPC course at KU Leuven

  22

• carpentries/styles

  Styles for The Carpentries lessons. No README to avoid merge conflicts with lessons. Demo 👇

  Language:HTML8496

• rociomer/dl-chem-101

  Example implementations of common machine learning projects in chemistry.

  Language:Jupyter Notebook15428

• VlachosGroup/Pdn-Cluster-Structure-Optimization

  Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria

  Language:POV-Ray SDL81

• henniggroup/GASP-python

  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

  Language:Python5628

• amirdeljouyi/Genetic-Algorithm-on-K-Means-Clustering

  Implementing Genetic Algorithm on K-Means and compare with K-Means++

  Language:Python5823