gknet-benchmarks-master.zip （40个子文件） 
gknet-benchmarks-master 
.gitignore 3KB tests lennard_jones pair test_comparison_with_stress.py 4KB test_comparison_without_stress.py 3KB __init__.py 0B neighbor_list test_comparison_with_stress.py 4KB test_comparison_without_stress.py 3KB __init__.py 0B __init__.py 0B utils.py 981B __init__.py 0B .vscode settings.json 521B periodic_general.py 2KB benchmarks oom_analysis run_oom_benchmark.py 5KB oom_analysis.pickle 2KB old_oom_analysis.pickle 1KB OOM analysis.ipynb 94KB runtime_analysis Result visualizations.ipynb 794KB memory.prof 2KB misc gnn_test.py 535B chex_variants_test.py 1KB stress_with_callable_t.ipynb 21KB understanding real and scaled coordinates.ipynb 7KB periodic_general.py 2KB JAX-MD Neighbor Lists.ipynb 8KB Untitled.ipynb 72B investigating wrong forces.ipynb 29KB JAX-MD Memory and Benchmark Investigation.ipynb 4KB stress_computation_new.py 1KB Computing stress with new periodic_general.ipynb 45KB schoenholz_computing_stress.ipynb 53KB utils.py 8KB calculators lennard_jones pair jaxmd_lennard_jones_pair.py 5KB ase_lennard_jones_pair.py 4KB neighbor_list jaxmd_lennard_jones_neighbor_list.py 6KB result.py 1KB calculator.py 3KB GNN bapst_gnn.py 6KB results .gitattributes 45B benchmark.py 4KB jax_utils.py 14KB资源评论
