Difference between revisions of "DScribe"
Jump to navigation
Jump to search
(Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|REPLACE}} |{{#vardefine:url|REPLACE}} <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> |{{#vardefin...") |
|||
| Line 1: | Line 1: | ||
| − | [[Category:Software]] | + | [[Category:Software]][[Category:machine-learning]] |
{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
| − | |{{#vardefine:app| | + | |{{#vardefine:app|DScribe}} |
| − | |{{#vardefine:url| | + | |{{#vardefine:url|https://github.com/SINGROUP/dscribe}} |
<!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | ||
|{{#vardefine:conf|}} <!--CONFIGURATION--> | |{{#vardefine:conf|}} <!--CONFIGURATION--> | ||
| Line 10: | Line 10: | ||
|{{#vardefine:testing|}} <!--PROFILING--> | |{{#vardefine:testing|}} <!--PROFILING--> | ||
|{{#vardefine:faq|}} <!--FAQ--> | |{{#vardefine:faq|}} <!--FAQ--> | ||
| − | |{{#vardefine:citation|}} <!--CITATION--> | + | |{{#vardefine:citation|1}} <!--CITATION--> |
|{{#vardefine:installation|}} <!--INSTALLATION--> | |{{#vardefine:installation|}} <!--INSTALLATION--> | ||
|} | |} | ||
| Line 18: | Line 18: | ||
{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| − | + | DScribe is a python package for creating machine learning descriptors for atomistic systems. | |
<!--Modules--> | <!--Modules--> | ||
| Line 25: | Line 25: | ||
==System Variables== | ==System Variables== | ||
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
| + | * HPC_{{uc:{{#var:app}}}}_BIN - executable directory | ||
<!--Configuration--> | <!--Configuration--> | ||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
| Line 58: | Line 59: | ||
If you publish research that uses {{#var:app}} you have to cite it as follows: | If you publish research that uses {{#var:app}} you have to cite it as follows: | ||
| − | + | [https://www.sciencedirect.com/science/article/pii/S0010465519303042?via%3Dihub DScribe: Library of descriptors for machine learning in materials science] | |
|}} | |}} | ||
Revision as of 16:50, 17 December 2021
Description
DScribe is a python package for creating machine learning descriptors for atomistic systems.
Environment Modules
Run module spider DScribe to find out what environment modules are available for this application.
System Variables
- HPC_DSCRIBE_DIR - installation directory
- HPC_DSCRIBE_BIN - executable directory
Citation
If you publish research that uses DScribe you have to cite it as follows:
DScribe: Library of descriptors for machine learning in materials science