Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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Updated
May 15, 2024 - Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Open-source library for analyzing the results produced by ABINIT
A tool for calculating topological invariants.
Simple and efficient Python package for modeling d-dimensional Bravais lattices in solid state physics.
A tool for creating and manipulating tight-binding models.
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
Lattice gas Monte Carlo simulation code
Programs for constructing Brillouin zones in three- and two-dimensional space.
solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
calculate chemical bond strength in solids, surfaces and molecules
A tool for calculating the general form of a k.p Hamiltonian with a given symmetry.
ase interface for Quantum Espresso
Semiemperical quasiharmonic thermal elasticity
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
General purpose Slater-Koster tight-binding library for electronic structure calculations
Unsupervised landmark analysis for jump detection in molecular dynamics simulations.
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
Calculate thermodynamic properties of matter using phonon gas model (PGM)
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
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