2 releases
| 0.1.3 | May 21, 2023 |
|---|---|
| 0.1.2 | Jan 17, 2023 |
| 0.1.1 |
|
| 0.1.0 |
|
| 0.0.7 |
|
#2615 in Algorithms
58 downloads per month
Used in 16 crates
(via gchemol-core)
155KB
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
~12–23MB
~331K SLoC