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 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. ...

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.