nkitamuraqc Goto Github PK

atom-mol-nonbo

ATOM-MOL-nonBO program for performing bound state calculations of small atoms and molecules without assuming the Born-Oppenheimer approximation

atomic-simulation-environment

bagel

Brilliantly Advanced General Electronic-structure Library

bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

block2-preview

Efficient parallel quantum chemistry DMRG in MPO formalism

captum

Model interpretability and understanding for PyTorch

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

cpython

The Python programming language

cryspy

CrySPY is a crystal structure prediction tool written in Python.

dcore

DMFT software for CORrelated Electrons

deap

Distributed Evolutionary Algorithms in Python

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deeph-pack

Deep neural networks for density functional theory Hamiltonian.

dftbplus

DFTB+ general package for performing fast atomistic simulations

django

The Web framework for perfectionists with deadlines.

dmrgpy

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.

dsqss

DSQSS -- Discrete Space Quantum System Solver

evosax

Evolution Strategies in JAX 🦎

flask

The Python micro framework for building web applications.

flutter

Flutter makes it easy and fast to build beautiful apps for mobile and beyond

gpt4free

The official gpt4free repository | various collection of powerful language models

hphi

Quantum Lattice Model Simulator Package

i-pi

i-PI: a universal force engine

ipie

ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

keras-nlp

Modular Natural Language Processing workflows with Keras

lammps

Public development project of the LAMMPS MD software package

libcint

general GTO integrals for quantum chemistry

llama_index

LlamaIndex is a data framework for your LLM applications