Search Results for "crystals"

...It is designed for coarse-grained and bead-spring models used in physics, chemistry, and molecular biology. The software can model systems such as polymers, colloids, liquid crystals, ferrofluids, DNA, lipid membranes, and other complex fluids. It includes a broad range of interaction potentials and algorithms for electrostatics, hydrodynamics, and coupled particle-field behavior. ESPResSo is controlled through Python, which makes it flexible for custom simulation setup and analysis. Its main value is giving soft matter researchers a versatile and extensible platform for studying many-particle systems beyond simple atomistic models.

...The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

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. ...

...And guides where it is described how to build them step by step. Any laser described in the guides can be build from scratch using only the common accessible resources. You won't need rare crystals, optics, mirrors or anything like this. On the other hand all lasers here are the demo of the concept. (Rather) cheap, quick-and-dirty mockups. Feel free to make for them proper housing and shining handles. My task is simple - to show that lasers ARE simple. Not less not more.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The...

The Java applet QuartzCrystal shows the frequency response of quartz crystals and Pierce crystal oscillators. Crystal parameters can be freely choosen. Display is spectrum analyzer-like and shows the amplitude/phase and/or a Nyquist diagram. Crystals can be series resonant or with load capacitance. Adding of spurious resonances is possible.

NLOPredict is a nonlinear optical prediction and data analysis tool. Nonlinear optical measurements can yield information about the structure of crystals, and orientation of molecules at surfaces and interfaces.

The project devoted to develop LADY software. LADY is a abbreviation formed from LAttice DYnamics toolkit. The software is the semi-emperical program which aids to simulate the dynamical property of crystals within a selected potential function.

NLO helps studying the nonlinear optical effects of crystals. It offers a GUI to plot the theoret. expected "maker fringes", captures images from video, retrieves data from and sends data to a LockIn, controls a stepping motor, imports and plots datase

BigBoy is a three dimensional Finite-Difference Time-Domain (FDTD) simulator for photonics (plasmonics, photonic crystals or high index-contrast structures). Please, refer the successor of this project, GMES (http://sf.net/projects/gmes).