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aenet

Atomic interaction potentials based on artificial neural networks

aicon2

AICON2: A program for calculating transport properties quickly and accurately

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

ammcr

Ab initio model for mobility and conductivity calculation by using Rode Algorithm

amorphous_polymer_lammps

now running it

amset

Electronic transport properties from first-principles calculations

api_phonons

This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

atomify-lammps-examples

All code / data for Atomify server

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

calphy

A Python library and command line interface for automated free energy calculations

chejunwei2.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

crystal_structures

A collection of crystal structures from first-principles simulations

crysxpp

Code for Crysxpp for NPJ Computational Submission

curie_calculator

Magnetic critical temperature Calculator

d3q

D3Q + thermal2

densitycalculator

A TCL code for the calculation of mass/number density of a system.

dftbp

LAMMPS code for DFTB+

disorder

effect-of-graphene-coating-on-hypervelocity-impact-resistance-of-aluminium-molecular-dynamics

Code is written in LAMMPS and Python.

elastool

A toolkit for automatic calculation and analysis of elastic constants

empirical_thermal_conductivity

Estimate the thermal conductivity using empirical models

entropy

Calculating the entropy from the trajectories of molecular dynamics simulation

extending-and-modifying-lammps-writing-your-own-source-code

Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt

fftool

Tool to build force field input files for molecular simulation.

freeenergylammps

Examples demonstrating how to reproduce the results in the paper.

freepaths

Monte Carlo simulator of phonon and heat transport in nanostructures

gasp-python

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

gb_code

A grain boundary generation code

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

go-creator-lmp

generate lammps data file of graphene oxide