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Name: Driss FADILI
Type: User
Bio: PhD in physical chemistry and materials. Interested in computational chemistry.
Name: Driss FADILI
Type: User
Bio: PhD in physical chemistry and materials. Interested in computational chemistry.
BURAI, a GUI system of Quantum ESPRESSO
Concatenate 2 molecules
use interpretable machine learning to explain chemical reactions
python scripts for chemoinformatics
CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
An open source conformational search method.
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
Simple script to download google scholar search to csv file using selenium web driver and beautiful soup
LAMMPS tutorials for Beginners
molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results.
Open Calphad, thermodynamic calculation code
Supermodule containing submodules and external project to build all components
Table analysis in Tkinter using pandas DataFrames.
code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds
C++ Programming Tutorial in Chemistry
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
QuantumEspresso_Examples
Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
Tutorials showcasing various capabilities of Libra
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.