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Name: Naoki Kitamura
Type: User
Bio: Quantum Chemistry
Name: Naoki Kitamura
Type: User
Bio: Quantum Chemistry
ATOM-MOL-nonBO program for performing bound state calculations of small atoms and molecules without assuming the Born-Oppenheimer approximation
Brilliantly Advanced General Electronic-structure Library
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Efficient parallel quantum chemistry DMRG in MPO formalism
Model interpretability and understanding for PyTorch
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
The Python programming language
Some useful python functionality for quantum chemistry applications
CrySPY is a crystal structure prediction tool written in Python.
DMFT software for CORrelated Electrons
Distributed Evolutionary Algorithms in Python
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Deep neural networks for density functional theory Hamiltonian.
DFTB+ general package for performing fast atomistic simulations
The Web framework for perfectionists with deadlines.
DMRGPy is a Python library to compute quasi-one-dimensional spin chains and fermionic systems using matrix product states with DMRG as implemented in ITensor. Most of the computations can be performed both with DMRG and exact diagonalization for small systems, which allows one to benchmark the results.
DMRG and DMRGSCF
DSQSS -- Discrete Space Quantum System Solver
Evolution Strategies in JAX 🦎
The Python micro framework for building web applications.
Flutter makes it easy and fast to build beautiful apps for mobile and beyond
The official gpt4free repository | various collection of powerful language models
Quantum Lattice Model Simulator Package
i-PI: a universal force engine
ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.
Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more
Modular Natural Language Processing workflows with Keras
Public development project of the LAMMPS MD software package
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.