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326 projects with the selected classifier

Filter Topic :: Scientific/Engineering :: Chemistry

UmbrellaIntegrate 0.41

The umbrella integration algorithm.

veidt 0.0.2

Veidt is a deep learning library for materials science.

xanespy 0.2.0

Tools for analyzing X-ray absorbance spectroscopy data

xcal_raman 0.1.5

Module for x-axis calibration of Raman spectrometers

xylib-py 1.5.0

Python bindings to xylib

yaff 1.4.2

YAFF is yet another force-field code.

zeoliteclusterizer 0.1.1

A python module built for rapid computational screening of catalysts on rigid structures

pytetgen 0.1.4

wrapper for the tetgen mesh generator

pythia-learn 0.2.2

Machine learning fingerprints for particle environments

pytim 0.8.0

Python Tool for Interfacial Molecules Analysis

pytoxr 0.0.6

Tools for the analysis of data from ToxR experiments.

pytraj 2.0.3

Python API for cpptraj: a data analysis package for biomolecular simulation

pytram 0.3.0

The TRAM package

PyUvVis 0.1.1-2

Pandas-based toolkit for spectral data analysis, primarily UVVis spectra for now.

pyvap 0.1.1

Kinetic model of particle evaporation

pyvib2 1.1

A program for analyzing vibrational motion and vibrational spectra

qe-tools 1.1.0

A set of useful tools to manage Quantum ESPRESSO files

qmflows 0.2.1

Automation of computations in quantum chemistry

qm-scripts 0.1.2

A set of scripts useful for analyzing outputs and setup inputs in quantum chemistry

qmworks 0.1.5

Automation of computations in quantum chemistry

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