MKMCXX: A C++ program for constructing microkinetic models. [wiki]
Zacros is a Kinetic Monte Carlo (KMC) software package written in Fortran, for simulating molecular phenomena on catalytic surfaces.
GIBBS2: Quasi-harmonic Debye model for thermodynamics of solids.
icet: A Pythonic approach to cluster expansions (including code to perform Wang-Landau Monte Carlo runs and generate Special Quasirandom Structures, SQS).
Site Occupancy Disorder (SOD) code: A package of programs and tools for modelling site-disordered solids.
Phonopy and Phono3py: Python-based lattice dynamics and phonon analyzer.
Self Consistent Ab Initio Lattice Dynamical method (SCAILD; implemented in the scph code): A method for calculating temperature-dependent phonon spectra self-consistently from first principles.
ALAMODE is a scientific software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles.
ELectron Spectroscopy Analysis (ElSA): Program package allowing to calculate Near-Edge X-ray Absorption Fine Structure (NEXAFS) and X-ray Emission Spectra (XES) of bulk and surface materials within initial- and final-state one-electron approximations as well as in the framework of the Mahan-Nozieres-De Dominicis (MND) theory of the dynamical core-hole screening.
Sternheimer GW: Many-body perturbation theory without empty states.
multiX: Program to calculate the energy levels of an atom in a crystal field defined by the charges and positions of its neighbours, and to plot the resulting XAS and RIXS spectra.
pyscal: A python module for the calculation of local atomic structural environments (including Steinhardt’s bond orientational order parameters) during post-processing of atomistic simulation data.
Rigorous Investigation of Networks Generated using Simulations (RINGS): A Fortran90/MPI code developed to analyze the results of molecular dynamics simulations, using ring statistics to analyze connectivity.
Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER): A crystal orbital Hamilton population (COHP) that studies bonding and antibonding contributions to the band-structure energy, and shows the contribution of a specific chemical bond to the band energy. The integrated COHP also hints towards the bond strength of the chemical bond in question.
Z2Pack is a tool for calculating topological invariants. The method is based on tracking the evolution of hybrid Wannier functions, which is equivalent to the computation of the Wilson loop. Originally developed for calculating ℤ2 invariants, it is now also capable of calculating Chern numbers. Moreover, through the use of individual Chern numbers it can be used to identify any kind of topological phase.
WannierTools: Use tight binding model to get the surface states of slab systems or edge states of nanowire systems or just bulk bands. Especially usefull for topological novel systems, including topological insulator, Dirac semimetal, Weyl semimetal, nodal line systems, nodal chain systems, triple point systems and unknown topological systems.
Boltzmann Transport Properties II (BoltzTraP2): A modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that can be used for the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. [GitLab]
GOLLUM is a program that computes the charge, spin and thermal transport properties of multi-terminal nano-scale junctions. The program can compute transport properties of either user-defined systems described by a tight-binding Hamiltonian, or more material-specific properties of systems composed of real atoms described by DFT Hamiltonians. GOLLUM now interfaces with plane wave codes such as VASP via the Wannier90 code.
NanoTCAD ViDES: A python module, which integrates the C and Fortran subroutines, to simulate nanoscale devices, through the self-consistent solution of the Poisson and the Schrodinger equations, by means of the Non-Equilibrium Green’s Function (NEGF) formalism.
GitHub is an incredibly powerful open source code collaboration/development platform and git repository manager. It makes it easier for developers to be developers: To work together, to solve challenging problems, to create the world’s most important technologies. MTG has a GitHub account too!