Crystal Structure Prediction Dictionary

Description

This is a hub for information relating to the development of CIF dictionaries for describing predicted crystal structures and the methods, parameters and workflows used to calculate these. This project aims to standardise the description of crystal structure prediction (CSP) methodologies and their resulting energy landscapes. By providing a common framework, we facilitate the sharing, comparison, and analysis of CSP results across different research groups and methods.

Repository Structure

This repository is organised into:

1. Documentation/: This folder contains the descriptive documentation of dictionaries with both data field definitions and examples of their use

   • CSPCore/: It provides detailed descriptions for various aspects of a CSP study, including:

     • Chemical Inputs: Definitions for describing the molecular and chemical composition of the system.

     • Structure Generation Methods: A breakdown of the algorithms used to generate theoretical crystal structures.

     • High-Level Ranking Methods: Descriptions of the computational methods (e.g., DFT, force fields) used to rank and optimise the generated structures.

     • Output Predicted Structures: The standardised format for reporting final predicted structures and their associated properties.

   • DFT/: This directory contains references to TCOD DFT dictionary, which provides detailed descriptions for DFT-specific parameters that are used in conjunction with our core dictionary.

   • Forcefields/: A working draft for a dictionary specifically dedicated to describing force-field-based CSP methods in detail. We welcome contributions and feedback on this draft.

2. Examples/: A list of examples of CSP workflows and their description using the CSP Data Standards.

3. Meetings/: A collections of slides presented in recent general meetings with CSP software developers and end-users.

4. SharedMethods/: This is a public repository for CSP methodologies submitted by researchers. The data here is shared openly to foster collaboration and transparency in the field. Our team will use the dictionaries described above to curate your submission and ensure it can be properly described.

5. cif_compchem.dic: The dictionary dedicated to computational chemistry methods to optimise and evaluate crystal structures.

6. cif_csp.dic: The dictionary dedicated to structure generation methods and CSP workflows.

How to Contribute

We encourage the community to contribute to both the dictionaries and the shared landscapes.

• For Dictionaries: If you believe a data field is missing or a description could be improved, please open an issue or submit a pull request with your suggested changes. Alternatively, write to nfrancia@ccdc.cam.ac.uk.

• For CSP Methods: Please follow the submission guidelines to add your CSP landscape to the SharedMethods/CONTRIBUTING.md folder.