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amlearn

Machine Learning Package Targeted for Amorphous Materials.

amorphous_kinetics

kMC single-molecule catalyst simulation for amorphous systems.

analysis

analysis_amorphous

Radial_distribution_function and S(q) and PDF

asgi2gulp

Amorphous Structure Generator Interface to GULP

atom

Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems

atom-cluster-plot

Visualization of atom clusters in amorphous materials

atom2xyz

A python script for converting LAMMPS atom files to XYZ files

auto-fox

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

benaissa

biring

Find bonds that might cross rings during simulation box setup

calculate-defect-numbers-in-displacement-damage

This is a python script that can be used in ovito to calculate defect numbers in displacement damage

codes

computationalphysics

For best reading of the website use

convertxyzfiletopng

Convert file xyz to image png

coord-learn

Trains machine learning algorithms on the Cambridge Structural Database to determine atom coordination numbers.

cpmd

Car-Parrinello method

debyebypy

User-friendly code to simulate atomic X-ray scattering

debyer

Debye's scattering equation & other analysis of atomistic models.

dihedral_angles

calculating dihedral angles through MDAnalysis

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dynamic-structure-factor

dynsf

Automatically exported from code.google.com/p/dynsf

fluidfreeenergyforlammps

Fluid-phase Free-energy Calculation package for LAMMPS

fourier

Python Fourier transform of structure factor to pair distribution function

git-sdk-64

A Git repository mirroring the current 64-bit Git for Windows SDK

go_rings

scripts for running R.I.N.G.S.

hbond-analysis

Jupyter notebook for Hbond analysis and tcl script to display Hbond stability in VMD

hppython

A collection of Jupyter notebooks implementing high-performance Python for crystallography

lammps

Public development project of the LAMMPS MD software package