Search Results for "crystals"

...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 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.

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).