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atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

cme502

combat

The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

data-science-ipython-notebooks

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

DScribe is a python package for creating machine learning descriptors for atomistic systems.

lammps

Public development project of the LAMMPS MD software package

matplotlib

matplotlib: plotting with Python

mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

mispr-dataset

Materials property datasets using high-throughput DFT simulations

mispr_test

A software for automating materials science computations

nmr-dataset

NMR dataset using DFT calculations with a mixed explicit/implicit solvation model

papers

Summaries of machine learning papers

rashatwi

rdkit

The official sources for the RDKit library