"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
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Updated
Feb 8, 2020 - Python
"Atomic democracy" for site analysis of surfaces and bulks with known lattice structure(s).
A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.
Repository for my senior design project/thesis code
A library for the Analysis of Molecular Dynamics Simulations of Self Assembling Peptides. Started during an internship at CNTE, Niguarda Hospital, Milan
A python molecular dynamics data analysis tool.
Molecular Dynamics Trajectory Analysis Tools
A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.
A package to find collective variables of dynamical systems by training neural networks
A user-friendly Python package to manipulate input and output files of LAMMPS molecular dynamics code. One Python class per LAMMPS file type. Include conversion into pandas DataFrame.
Reactive molecular dynamics trajectory analysis
A package for multiple-scale simulations on the dynamical and kinetic processes in materials
Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Includes VASP interfaces.
Machine Learning Transition State Analysis (MLTSA) suite with Analytical models to create data on demand and test the approach on different types of data and ML models.
Building and analyzing residue interaction networks with cofactors (includes tutorial).
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