I'm trying to do something like docking, but for crystals, in the task of transcribing XANES spectra, estimating the random positions of inserted atoms into a fixed crystal structure using a graph neural network. I'm developing an algorithm that requires a set of probable positions of atoms and groups of atoms in a fixed crystal lattice. So I wrote this code based on pybel, but it doesn't create charges or freeze atoms.
Lines in script is python list like as ['atom symbol', x, y, z]
- Badges
- Science topic
- Similar topics
- Entomology
- Resistance
More Kirill Kulaev's questions See All
Similar questions and discussions