VASP

Phonopy

Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.

TDEP

The TDEP package is a collection of tools for finite temperature lattice dynamics.

Dynaphopy

Phonon anharmonic properties from Molecular Dynamics.

Alamode

An open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids.

ShengBTE

ShengBTE is a software package for solving the Boltzmann Transport Equation for phonons.

almaBTE

almaBTE consists of a library and a collection of executables allowing the user to calculate thermal transport properties of heterogeneous structures, using only ab-initio data, and solving the phonon Boltzmann Transport Equation (BTE).

hiPhive

hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations.

LAMMPS

LAMMPS is a classical molecular dynamics simulation code with a focus on materials modeling.

Pymatgen

Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis.

libatoms+GAP

libAtoms is a software library package written in Fortran 95+ for the purposes of carrying out molecular dynamics simulations.Gaussian Approximation Potentials (GAPs) are a new generation of interatomic potentials that Gaussian process regression (a type of machine learning method) to interpolate the potential energy surface of atomistic systems in the high dimensional space of atomic configurations.

DeePMD-kit

DeePMD-kit is a package designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD).

Seek-path

The k-path finder and visualizer

Materials-Project

The Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

2D Structures Tabel

Results from screening all known 3D crystal structures finding those that can be computationally exfoliated producing 2D materials candidates.