MechElastic: This Python library can be used to calculate some important physical properties such as elastic moduli, melting temperature, Debye temperature, elastic wave velocities, elastic anisotropy, etc., for all crystalline systems using output data from an elastic tensor calculation.
AMSET: Ab initio scattering and transport; a package for calculating transport properties in solid-state materials from first principles.
Surfaxe: Calculating the surface properties of a crystal from first principles typically introduces parameters such as slab thickness, Vaccum size, Miller index, and more.
Wannier Berri: Calculates different properties using Wannier interpolation: Berry curvature, orbital moments, and derived properties.
Pylada: Python framework that automates point defects calculations using VASP.
AICON: fast and accurate estimation of transport properties, such as electrical conductivity and thermal conductivity.
Environ: A Computational library that introduces environment effects to atomistic first-principles simulations.
Four Phonon: An extension module to ShengBTE for computing four phonon scattering rates and thermal conductivity
ALAMODE: Analyzing lattice anharmonicity and lattice thermal conductivity of solids.
Band Unfolding: Band folding calculations using VASP and the supercell (SC) method.
Molecular Modeling:
mechaSVG: mechaSVG is a python & tk application for creating good-looking energy profile diagrams as Scalable Vector Graphics or ‘.svg’ files with various aesthetic options.
Websites:
Ù‘Crystallography and Materials Research:
OQMD: A database of DFT calculated thermodynamic and structural properties of 1,022,603 materials created in Chris Wolverton’s group at Northwestern University.
COD: Crystallography Open Database– No registration needed, mostly experimental structures.
Materials Project: Free after registration, with DFT-optimized structures.
MPDS: Materials Platform for Data Science–commercial, based on phase diagrams, crystal structures, and physical properties.
AFLOW database: Provides description of each structure, including formulas for primitive vectors and AFLOW commands to generate the standardized cell.
MinDat: The world’s largest open database of minerals, rocks, meteorites and the localities they come from.
Starrydata2: Open web system to help material researchers to collect and share digital data from plot images in published papers.
Open material database: Publicly available searchable database for information on the properties of materials
