lucasdekam

Lucas's starred repositories

MDAnalysis is a Python library to analyze molecular dynamics simulations.

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Python Nested Sampling for Materials, the Next Generation

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Program calculating dipole moments and polarizabilities based on atomic positions

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Program calculating some velocity-velocity correlation functions for vibrational spectroscopy

Language:FortranGPL-3.0300

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

Language:FortranMIT7300

A minimalistic atomic Density Functional Theory (DFT) code

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Solv@TUM - The Solvation Free Energy Database

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A general-purpose programmatic animation tool

Language:PythonMIT20200