quantum chemistry software

Quantum Package : a programming environment for wave function methods

C++ Fixed Containers

A fast, compressed, persistent binary data store library for C.

TREX I/O library

jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-per…

Machine learning algorithms for many-body quantum systems

Impementation of Variational Monte Carlo (VMC) for quantum many-body dynamics using JAX.

Empowering deep neural quantum states through efficient optimization

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

A JAX / NNX implementation of a linear GRU for language modeling

Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Execute shell command using xmpp (jabber) protocol

IR spectra with AIQM

AI-enhanced computational chemistry

Download video streams served over HTTP from websites, DASH (.mpd) and HLS (.m3u8) playlists.

Pretrained model for molecular wavefunctions

Xtructure is datastructure for using in JAX

Гайд по покупке Б/У ноутов ThinkPad.

Benchmark data for density-functional theory method development.

A ssh server that knows who you are. $ ssh whoami.filippo.io

The best way to write secure and reliable applications. Write nothing; deploy nowhere.

A novel data compression framework

Python tool to manipulate Gaussian cube files

Kolmogorov–Arnold Networks built on JAX

Deep learning quantum Monte Carlo for electrons in real space