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methanol gif
383a863
updated read me with methanol example
00f3e6c
removed commented code
81df833
opt test and train printing in correct order
2f0971c
printing rmses for test and train
73d9e0a
shaked-methanol json example
b698b4d
cube files for meoh
bf291b9
removed unused code
af87266
f048537
Merge branch 'main' of https://github.com/EricBoittier/kMDCM into main
c0f977b
clean up scripts
2b20ceb
todo: script for cleaning pickles
58a34cf
updated readme
7f9c200
updated readme, added gitignore
6d57206
cleanup script
74074a0