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Atomic interaction potentials based on artificial neural networks
Qsnake package for ASE
Crystal graph convolutional neural networks for predicting material properties.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Implementation of various machine learning representations for molecules
A tool to generate Coulomb matrices from molecules formatted in SMILES.
A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.
Analysis of quantum chemical interactions in molecules and solids.
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
This script is used for converting POSCAR from Direct coordinations into Cartesian Coordinations
DScribe is a python package for creating machine learning descriptors for atomistic systems.
simplify the handling of large sets of Euler angles in Python
Code Repository for Machine Learning with PyTorch and Scikit-Learn
n2p2 - A Neural Network Potential Package
python wrapper for fdmnes data input/output
Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
GUI for 2D XANES fitting
Template-free prediction of organic reaction outcomes
Use a text editor. Make a PDF.
Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.
A practical guide on how to use FDMNES software to do XANES
Converts and xyz file to an RDKit mol object
This script converts the xyz format files into POSCAR for VASP calculation
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.