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StABlE Training of ML Force Fields using observables.

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__pycache__
__pycache__
 
 
ground_truth
ground_truth
 
 
n=256_box=7_temp=1_eps=1.0_sigma=1.0
n=256_box=7_temp=1_eps=1.0_sigma=1.0
 
 
nff
nff
 
 
torchmd
torchmd
 
 
.gitignore
.gitignore
 
 
Untitled.ipynb
Untitled.ipynb
 
 
YParams.py
YParams.py
 
 
config.yaml
config.yaml
 
 
environment.yaml
environment.yaml
 
 
epoch100_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch100_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch10_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch10_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch11_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch11_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch12_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch12_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch13_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch13_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch14_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch14_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch15_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch15_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch16_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch16_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch17_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch17_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch18_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch18_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch19_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch19_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch1_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=False.npy
epoch1_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=False.npy
 
 
epoch1_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch1_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch1_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch1_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch20_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch20_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch21_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch21_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch22_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch22_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch23_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch23_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch24_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch24_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch25_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch25_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch26_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch26_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch27_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch27_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch28_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch28_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch29_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch29_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch2_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch2_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch2_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch2_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch30_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch30_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch31_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch31_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch32_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch32_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch33_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch33_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch34_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch34_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch35_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch35_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch36_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch36_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch37_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch37_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch38_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch38_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch39_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch39_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch3_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch3_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch3_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch3_rdf_n=256_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch40_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch40_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch41_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch41_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch42_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch42_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch43_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch43_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch44_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch44_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch45_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch45_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch46_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch46_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch47_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch47_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch48_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch48_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch49_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch49_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch4_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch4_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch50_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch50_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch51_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch51_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch52_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch52_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch53_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch53_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch54_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch54_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch55_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch55_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch56_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch56_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch57_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch57_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch58_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch58_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch59_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch59_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch5_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch5_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch60_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch60_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch61_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch61_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch62_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch62_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch63_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch63_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch64_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch64_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch65_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch65_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch66_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch66_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch67_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch67_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch68_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch68_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch69_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch69_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch6_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch6_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch70_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch70_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch71_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch71_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch72_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch72_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch73_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch73_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch74_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch74_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch75_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch75_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch76_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch76_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch77_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch77_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch78_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch78_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch79_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch79_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch7_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch7_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch80_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch80_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch81_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch81_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch82_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch82_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch83_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch83_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch84_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch84_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch85_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch85_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch86_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch86_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 
epoch87_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
epoch87_rdf_n=1600_box=7_temp=1_eps=1.0_sigma=1.0_nn=True.npy
 
 

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