Search Results for "lattice"

ALAMODE is 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 anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode

This is a basic computer program (coded in Python) to simulate possible unit crystal cell length (a), Miller indices - {h, k, l} and interplanar spacing (d) for cubic crystals from observed (experimental) X-ray diffraction (XRD) angle, 2-theta. It can simulate all these possible crystal lattice parameters for cubic crystal systems between the given 2–theta values within the range of specified cell length (a) limits. 1. Enter wavelength of X-ray (in Angstroms) 2. Enter minimum and maximum diffraction angle as 2-theta (in Degrees) 3. Enter minimum and maximum unit cell length (in Angstroms) All the possible cubic crystal parameters, as well as diffraction angle with reference to d-spacing between the given Miller indices (h k l planes), will be simulated. ...

...Crystallographic Information File (.cif) can also be used. Analyze both powder diffraction and single crystal data . Indexed at International Union of Crystallography (IUCR). Crystalline lattice parameters such as ‘a’, ‘b’, ‘c’ as well as interfacial angles such as alpha, beta, gamma can also be entered manually. Processed data can be saved as .csv file format. Designed by M Kanagasabapathy, Associate Professor, Department of Chemistry, Rajus' College, Affiliated to Madurai Kamaraj University Rajapalayam (TN) India email: rrcmks(at)gmail.com

PyKMC is a work in progress on-the-fly kinetic Monte Carlo package. It currently allows for automatic defect-decomposition, lattice minimisation, NEB and String saddle point calculations and RAT transition searches - using LAMMPS or LBOMD.

Lattice dynamical calculations for inelastic X-rays scattering experiments

EduLB is a small and easy to handle lattice Boltzmann code for channel flow. Main objective is to give interested people the opportunity to play around and see how things work. For feedback, leave a review, leave a comment on the discussion page or send me a private mail.

SunlightLB is an open-source 3d lattice Boltzmann code which can be used to solve a variety of hydrodynamics problems, including passive scalar transport problems.

The SIMP/STEP platform provides a fast, efficient, portable abstract framework for interactive and scripted cellular automata and lattice gas computing in the Python environment. SIMP provides a high-level 'programmable matter' laboratory built on

MANIKK is a toolkit for generating numerical interaction parameters -- describing the interaction between metallic atoms in a coherent lattice -- and for performing numerical Monte Carlo-simulations of physical properties of alloy systems.

KU1K is a set of tools for 4D,5D and 6D compact U(1) lattice gauge theory Monte Carlo simulation using the Skipis-Vantzos algorithm. As the calculations involved, even for the 4D case, are consuming, the project is modular so as to run on the Grid.