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3dmol.js

WebGL accelerated JavaScript molecular graphics library

asi

Atomic Simulations Interface

bigfloat

Python wrapper for MPFR, providing high-precision floating-point arithmetic

bond_distances_temp

carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

coursera-programming-basics-in-python

📚 Курс «Основы программирования на Python» от ВШЭ с Coursera

cpython

The Python programming language

cupy

A NumPy-compatible array library accelerated by CUDA

dftbplus

DFTB+ general package for performing fast atomistic simulations

dftd4

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction

diophantine

A Python implementation of an algorithm for solving systems of diophantine equations

dotfiles

My beloved Linux dot files for zsh, tmux, git, tig, vim, mpd, mutt, rtorrent, weechat, xmonad, urxvt, vimperator, ranger...

editor

The chr terminal editor is inspired by the turbo pascal editor using Turbo Vision from the year 1997. For the keyboard shortcut he should be similar gedit, to facilitate the transition from desktop to console editor.

external_examples

Example scripts and Jupyter notebooks that complement the code presented in our repositories.

fplll

Lattice algorithms using floating-point arithmetic

gap

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

nn-ensemble-relaxer

Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble

numpy

Numpy main repository

pykan

Kolmogorov Arnold Networks

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

scalapy

A python wrapper around ScaLAPACK

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

schnorb

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

scikit-learn

scikit-learn: machine learning in Python

scipy

Scipy library main repository

spglib

C library for finding and handling crystal symmetries

tensornetwork.org

Source for The Tensor Network open-source review article

termpaint

low level terminal interface library