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aml

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atomicpolartensor

carmm

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

cavity-md-ipi

Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, data post-processing and plotting.

exciton1d

Repository containing program to calculate the absorption spectrum and band dispersion of 1D aggregates.

fortran-skeleton

g_spec

hello-world

i-pi

i-PI: a universal force engine

i-pi-dev

Development version of i-PI

lirpd

A flexible method for simulating TERS images from locally integrated Raman polarizability densities

mavaric

MAVARIC is a C++ program used to compute Mapping Variable Ring Polymer Molecular Dynamics correlation functions.

mbx

DO NOT CLONE. Currently under development. This code will be able to calculate the energy of a set of systems composed by molecules, each molecule composed by monomers.

mmtk

The Molecular Modelling Toolkit

monodromy

n2p2

n2p2 - A Neural Network Potential Package

nise_2017

This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).

pdfs-textextract

Multiple and Large PDF Documents Text Extraction.

pylat

sandbox

sc-ivr-code-package

The SC-Corr Code Package is a FORTRAN-based program that contains various ways of computing the real-time correlation function under the semiclassical initial value representation.

scfnn

srnn

Symplectic Recurrent Neural Networks

tools-and-data

A collection of tools and databases for atomistic machine learning

voronoiselection

website