The umbrella integration algorithm.
Veidt is a deep learning library for materials science.
Tools for analyzing X-ray absorbance spectroscopy data
Module for x-axis calibration of Raman spectrometers
YAFF is yet another force-field code.
A python module built for rapid computational screening of catalysts on rigid structures
wrapper for the tetgen mesh generator
Machine learning fingerprints for particle environments
Python Tool for Interfacial Molecules Analysis
Tools for the analysis of data from ToxR experiments.
Python API for cpptraj: a data analysis package for biomolecular simulation
Pandas-based toolkit for spectral data analysis, primarily UVVis spectra for now.
Kinetic model of particle evaporation
A program for analyzing vibrational motion and vibrational spectra
A set of useful tools to manage Quantum ESPRESSO files
Automation of computations in quantum chemistry
A set of scripts useful for analyzing outputs and setup inputs in quantum chemistry
Automation of computations in quantum chemistry
