MDLAB Welcome to MDLAB, the post-processing tool that can help you simulate neutron and X-ray scattering experiments and calculate transport properties. With MDLAB, you can process LAMMPS, VASP, DL-POLY, and GPUMD trajectories.
MDLAB offers a wide range of features that can help you get the most out of your simulations. You can use it to calculate mean squared displacement, phonon density of states, neutron-weighted phonon density of states, pair-distribution function, X-ray and neutron-weighted pair distribution function, anisotropic displacement pattern, Van-Hove correlation function, dynamical structure factor calculation powder-averaged S(Q, E), dynamics structure factor calculation single crystal, neutron/X-ray weighted S(Q, E), powder-averaged atomic-resolved quasi-elastic-neutron spectra, spectral energy density functional calculation, acoustic phonon dispersion in liquid/amorphous/crystalline materials, atomic-pair resolved diffuse scattering, neutron and X-ray weighted, atomic probability density function calculation, free energy landscape as a function of r with respect to the initial site, bond-angle distribution, polyhedral bond angle time dependence with respect to the unique axis, diffraction pattern, neutron/X-ray weighted diffraction pattern, velocity auto-correlation function, and diffusion coefficient (from VACF and MSD).
We are currently working on the code manual, which will be available soon.
If you have any questions, need support, or want to collaborate, please contact us at mayankaditya@gmail.com.
If you use this software in your research, please cite the following work:
"A molecular dynamics postprocessing tool for analyzing the structure and dynamics of materials, M K Gupta, Computer Physics Communications 320 (2026) 109982, https://doi.org/10.1016/j.cpc.2025.109982"
📥 Download MDLAB — Please fill the form: 👉 https://docs.google.com/forms/d/e/1FAIpQLSdQ9PEDaxh9RVDJntfDnVJAgQlXTHk-4S4v3yLeuI0wZV8YVg/viewform?usp=dialog