pradipchm Goto Github PK

aiida-environ

alphacrystal

AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction

ase

Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase

ase-espresso

ase interface for Quantum Espresso

basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

compphysicsnotebooks

Jupyter Python Notebooks of "Computational Physics", Landau, Paez, Bordeianu

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

dft-book-espresso

New version of dft-book for Quantum Espresso

dl-chem-101

Example implementations of common machine learning projects in chemistry.

dmol-book

Deep learning for molecules and materials book

geometric-gnns

List of Geometric GNNs for 3D atomic systems

handson-ml3

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

hlda

HLDA repository for PLUMED-NEST

ipython-wiki

manual mirror of ipython-wiki for discussion.

lapreprint

📝 A nicely formatted LaTeX preprint template

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mdtraj

An open library for the analysis of molecular dynamics trajectories

ml-notebooks

:fire: Machine Learning Notebooks

mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

mlreview_notebooks

Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"

molecularnodes

Toolbox for molecular animations in Blender, powererd by Geometry Nodes.

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

python_scripting_cms

Python Data and Scripting course for computational chemists

pytorch-deep-learning

Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.

scientific-visualization-book

An open access book on scientific visualization using python and matplotlib

smtms

This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture notes can be added too.

solvation-parameterization