Rasha's Projects
atomate is a powerful software for computational materials science and contains pre-built workflows.
The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.
Data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe, Keras), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.
DScribe is a python package for creating machine learning descriptors for atomistic systems.
Public development project of the LAMMPS MD software package
matplotlib: plotting with Python
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
Materials property datasets using high-throughput DFT simulations
A software for automating materials science computations
NMR dataset using DFT calculations with a mixed explicit/implicit solvation model
Summaries of machine learning papers
The official sources for the RDKit library