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atomic-simulation-environment

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

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

dftbplus

DFTB+ general package for performing fast atomistic simulations

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.

evosax

Evolution Strategies in JAX 🦎

gpt4free

The official gpt4free repository | various collection of powerful language models

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

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mpl-pytorch

Unofficial PyTorch implementation of "Meta Pseudo Labels"

networkx

Network Analysis in Python

numpyro

Probabilistic programming with NumPy powered by JAX for autograd and JIT compilation to GPU/TPU/CPU.

nwchem

NWChem: Open Source High-Performance Computational Chemistry

openfoam-dev

OpenFOAM Foundation development repository

openmolcas

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

optuna

A hyperparameter optimization framework

paretocsp

Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm

pennylane

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

physbo

PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python