Discussion Overview
The discussion centers around the search for free software or databases that can generate simple crystal structures, specifically for materials like SiO2 and TiO2. Participants explore various tools and methods for obtaining or creating these structures in formats such as xyz or pdb.
Discussion Character
- Exploratory
- Technical explanation
- Debate/contested
Main Points Raised
- Tom initiates the discussion by seeking free software for generating simple crystal structures, expressing frustration with existing complicated databases.
- One participant suggests using PowderCell for visualizing structures and simulating powder diffraction patterns, though its compatibility with modern systems is questioned.
- Tom acknowledges the suggestion but expresses concern about the software's age and lack of built-in simple crystal structures.
- Another participant proposes creating a Python script to generate structures from unit cell definitions, indicating that this is a common practice among some users.
- One participant shares their experience of constructing structures through extensive online searches and mentions the lack of a dedicated database for simple crystal structures.
- Tom shares a link to a website that appears to have a comprehensive database of crystal structures, inviting others to explore it and seek further resources for learning about structure construction.
- Another participant reinforces the value of the shared link, noting the number of structures and space groups available on the site.
Areas of Agreement / Disagreement
Participants express a shared interest in finding suitable software or databases for simple crystal structures, but no consensus is reached on a specific solution or tool that meets all requirements.
Contextual Notes
Some participants mention limitations in the software options available, including compatibility with modern operating systems and the absence of built-in simple crystal structures in suggested tools. There is also a noted lack of a centralized database for simple structures.
Who May Find This Useful
This discussion may be useful for researchers, students, or hobbyists interested in crystallography, materials science, or computational modeling who are looking for tools to generate or access simple crystal structures.