1 unstable release
| 0.1.2 | Jan 17, 2023 |
|---|---|
| 0.1.1 |
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| 0.1.0 |
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| 0.0.7 |
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#168 in Science
189 downloads per month
Used in 15 crates
(via gchemol-core)
200KB
293 lines
Neighboring atoms search for chemistry.
Features
- backended by octree algorithm.
- supports periodic system.
Benchmarks
- test system: Zeolite CLO, containing 4704 atoms.
References
- New linear-scaling neighbor list (21 March 2018): Building neighbor-lists — ASE documentation
Footnotes
Dependencies
~11–17MB
~303K SLoC