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xaos

Real-time interactive fractal zoomer

xboost

eXetremely fast ada-Boost library

xcalc

Exciton calculation in Fortran90

xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

xconfigure

High-Performance configuration patterns and recipes.

xdh4gau

xdh4orca

xitorch

Differentiable scientific computing library

xmecp

Optimizing MECP structure in complex multi-scale systems

xmlschema

XML Schema validator and data conversion library for Python

xmnlp

A Lightweight Chinese Natural Language Processing Toolkit，提供中文分词, 中文词性标注, 文本纠错，文本转拼音，情感分析...

xopt

eXternal OPTimizer for quantum chemistry

xray-spectra

XANES and XES spectra calculated for compounds (listed by PubChem CID) using NWChem

xtalopt

Official public repository for the XtalOpt crystallographic evolutionary algorithm

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-gaussian

A wrapper to run xtb inside Gaussian.

xtbdft

wrapper script for molecular modelling powered by CREST/GFN2-XTB and NWChem (DFT)

xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations

xtb_docs

xtp

Extension library for internal quantum-chemical calculations, provides GW-BSE modules and support for exciton dynamics.

xylib

library for reading files with x-y data from powder diffraction, spectroscopy, or other experimental methods

xyz-wfn-db

Collection of xyz structures and wfn files

xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

xyz2mol

Converts an xyz file to an RDKit mol object

xyz2svg

A lightweight script to make vector images of molecules

xyz2tab

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

xyz_utilities

This repository contains Python scripts for manipulating files in "xyz" format

yambo

This is the official GPL repository of the yambo code

yambo-tutorials-

Yambo Tutorials

yambopy

Python scripts to manage and postprocess quantum espresso and yambo calculation.