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.gitignore
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.DS_Store
solid/.DS_Store
solid/*.pyc*
solid/PKG-INFO
solid/SOURCES.txt
solid/dependency_links.txt
solid/top_level.txt
solid/__pycache__/
solid/settings.json
solid/clease/cython/clease_cxx.cpp
solid/*.gch
solid/clease.egg-info/
solid/.vscode/
solid/*.so
solid/*.o
solid/gui_tests/*.txt
solid/doc/build/*
solid/doc/*.db
solid/dist/*
solid/build/*
solid/logs/
solid/cxx/cython/clease_cxx.cpp
solid/*editor.txt
solid/*.log
solid/*.coverage
solid/*.db
solid/concObsBack*.json
solid/.cleaseGUI/
solid/metadyn.json
solid/demo_save.json
solid/prof/
solid/.tox/
solid/.benchmarks/
solid/*.prof
solid/.idea
solid/openmp_timing.json
find . -type f -size +10M -exec echo {} \; | sed 's|^\./||' >> .gitignore
liquid/LiKCl-melted-300k-1bar.xyz
liquid/LiKCl/0.25x-LiKCl/525.0K/xyz-mix.dump
liquid/LiKCl/0.25x-LiKCl/750.0K/xyz-mix.dump
liquid/LiKCl/0.50x-LiKCl/525.0K/xyz-mix.dump
liquid/LiKCl/0.50x-LiKCl/300.0K/xyz-mix.dump
liquid/LiKCl/0.00x-LiKCl/975.0K/xyz-mix.dump
liquid/LiKCl/0.00x-LiKCl/1200.0K/xyz-mix.dump
liquid/LiKCl/0.75x-LiKCl/300.0K/xyz-mix.dump
liquid/LiKCl/0.75x-LiKCl/750.0K/xyz-mix.dump
liquid/likcl-solid-300k-1bar.dump
liquid/xyz-melt.dump
liquid/xyz-mix.dump
liquid/liquid.dump
liquid/processed-solid.xyz
liquid/xyz-mix-900.dump
liquid/LiKCl-full/0.00x-LiKCl-full/1200-xyz-mix.dump
liquid/LiKCl-full/0.00x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/0.00x-LiKCl-full/1087-xyz-mix.dump
liquid/LiKCl-full/0.70x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/1.00x-LiKCl-full/xyz-mix.dump
liquid/LiKCl-full/1.00x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/1.00x-LiKCl-full/1087-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/1200-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/450-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/750-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/900-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/0.10x-LiKCl-full/1087-xyz-mix.dump
liquid/LiKCl-full/0.80x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/0.90x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/0.90x-LiKCl-full/1087-xyz-mix.dump
liquid/LiKCl-full/0.30x-LiKCl-full/xyz-mix-300k.dump
liquid/LiKCl-full/0.30x-LiKCl-full/xyz-mix-450.dump
liquid/LiKCl-full/0.50x-LiKCl-full/1200-xyz-mix.dump
liquid/LiKCl-full/0.50x-LiKCl-full/300-xyz-mix.dump
liquid/LiKCl-full/0.20x-LiKCl-full/300-xyz-mix.dump
liquid/likcl-solid-100k-1bar.dump
liquid/xyz.dump
liquid/xyz-mix-600k.dump
liquid/xyz-fixed.dump
solid/LiAlCl/LiAlCl4-npt-npt/xyz-npt.xyz
solid/LiAlCl/xyz-npt-cp/xyz-npt.xyz
solid/LiAlCl/xyz-npt-cp/xyz-npt.mp4
solid/LiAlCl/xyz-npt-cp-x/xyz-npt.xyz
solid/LiAlCl/xyz-npt-cp-x/xyz-npt.mp4
solid/mace_fine_tunning_100_run-42_train.txt
solid/Mg-0.12000000000000001.xyz
solid/Mg0.12.xyz
solid/Li0.04000000000000001.xyz
solid/Mg0.2.xyz
solid/Li0.2.xyz
solid/Mg0.03999999999999998.xyz
solid/Li0.12000000000000001.xyz
solid/Mg-0.04000000000000001.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/16.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/40.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/48.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/24.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/8.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/56.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/32.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/0.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing-GAP/64.00x-LiKCl-CHGNET-layered-diffSpacing-GAP/xyz-npt.xyz
results/LiKCl-CHGNET-layered-diffSpacing/8.00x-LiKCl-CHGNET-layered/xyz-npt.dump
results/LiKCl-CHGNET-layered-diffSpacing/24.00x-LiKCl-CHGNET-layered/xyz-npt.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/xyz-npt.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/900.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/900.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/450.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/450.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/1200.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/1200.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/300.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/300.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/1050.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/1050.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/600.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/600.0K/force-mix.dump
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/750.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.00x-LiKCl-CHGNET/750.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/xyz-npt.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/900.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/900.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/450.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/450.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/1200.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/1200.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/300.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/300.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/1050.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/1050.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/600.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/600.0K/force-mix.dump
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/750.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/1.00x-LiKCl-CHGNET/750.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/xyz-npt.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/900.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/900.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/450.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/450.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/1200.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/1200.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/300.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/300.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/1050.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/1050.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/600.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/600.0K/force-mix.dump
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/750.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.50x-LiKCl-CHGNET/750.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/xyz-npt.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/900.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/900.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/450.0K/0.25-450-xyz-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/450.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/1200.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/1200.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/300.0K/0.25-300-xyz-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/300.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/1050.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/1050.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/600.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/600.0K/force-mix.dump
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/750.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.25x-LiKCl-CHGNET/750.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/xyz-npt.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/900.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/900.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/450.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/450.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/1200.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/1200.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/300.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/300.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/1050.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/1050.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/600.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/600.0K/force-mix.dump
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/750.0K/xyz-mix.xyz
results/LiKCl-CHGNET0/0.75x-LiKCl-CHGNET/750.0K/force-mix.dump
results/LiKCl-CHGNET-layered/64.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/56.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/48.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/40.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/32.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/8.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/24.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/24.00x-LiKCl-CHGNET-layered/xyz-npt.mp4
results/LiKCl-CHGNET-layered/0.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-CHGNET-layered/16.00x-LiKCl-CHGNET-layered/xyz-npt.xyz
results/LiKCl-full/0.00x-LiKCl-full/xyz-melt.xyz
results/LiKCl-full/0.00x-LiKCl-full/1087.5K/xyz-mix.xyz
results/LiKCl-full/0.00x-LiKCl-full/1087.5K/force-mix.dump
results/LiKCl-full/0.00x-LiKCl-full/1200.0K/xyz-mix.mp4
results/LiKCl-full/0.00x-LiKCl-full/1200.0K/xyz-mix.xyz
results/LiKCl-full/0.00x-LiKCl-full/1200.0K/force-mix.dump
results/LiKCl-full/0.00x-LiKCl-full/1125.0K/xyz-mix.xyz
results/LiKCl-full/0.00x-LiKCl-full/1125.0K/force-mix.dump
results/LiKCl-full/0.00x-LiKCl-full/1050.0K/xyz-mix.xyz
results/LiKCl-full/0.00x-LiKCl-full/1050.0K/force-mix.dump
results/LiKCl-full/0.00x-LiKCl-full/1162.5K/xyz-mix.mp4
results/LiKCl-full/0.00x-LiKCl-full/1162.5K/xyz-mix.xyz
results/LiKCl-full/0.00x-LiKCl-full/1162.5K/force-mix.dump
results/LiKCl-full/0.00x-LiKCl-full/force-melt.dump
results/LiKCl-full/0.70x-LiKCl-full/337.5K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/337.5K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/525.0K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/525.0K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/xyz-npt.xyz
results/LiKCl-full/0.70x-LiKCl-full/xyz-melt.xyz
results/LiKCl-full/0.70x-LiKCl-full/1087.5K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/1087.5K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/900.0K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/900.0K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/825.0K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/825.0K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/975.0K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/975.0K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/450.0K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/450.0K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/937.5K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/937.5K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/787.5K/xyz-mix.xyz
results/LiKCl-full/0.70x-LiKCl-full/787.5K/force-mix.dump
results/LiKCl-full/0.70x-LiKCl-full/562.5K/xyz-mix.xyz
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PD_parameter_setting.pptx