pradipchm Goto Github PK
Name: Pradip Si
Type: User
Company: UNT Chemistry
Bio: Graduate Student CompChem
Twitter: pradipchm
Location: Denton, TX
Name: Pradip Si
Type: User
Company: UNT Chemistry
Bio: Graduate Student CompChem
Twitter: pradipchm
Location: Denton, TX
AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction
Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase
ase interface for Quantum Espresso
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.
Crystal graph convolutional neural networks for predicting material properties.
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
Jupyter Python Notebooks of "Computational Physics", Landau, Paez, Bordeianu
Jupyter notebooks for the code samples of the book "Deep Learning with Python"
New version of dft-book for Quantum Espresso
Example implementations of common machine learning projects in chemistry.
Deep learning for molecules and materials book
List of Geometric GNNs for 3D atomic systems
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 repository for PLUMED-NEST
manual mirror of ipython-wiki for discussion.
📝 A nicely formatted LaTeX preprint template
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An open library for the analysis of molecular dynamics trajectories
:fire: Machine Learning Notebooks
A unified framework for machine learning collective variables for enhanced sampling simulations
Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"
Toolbox for molecular animations in Blender, powererd by Geometry Nodes.
Practical Cheminformatics Tutorials
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 Data and Scripting course for computational chemists
Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.
An open access book on scientific visualization using python and matplotlib
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.
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.