MB_Fit

Optimization and further development of MB_Fit software, and ML project for molecular system properties predictions. This project is a lab project of The Paesani Research Group.

Name		Name	Last commit message	Last commit date
MBX_files		MBX_files
bin		bin
docs		docs
examples		examples
mbfit		mbfit
oldtests/calctests		oldtests/calctests
test_mbfit		test_mbfit
2b.xyz		2b.xyz
LICENSE		LICENSE
Notes.txt		Notes.txt
PSI4_SETUP.md		PSI4_SETUP.md
README.md		README.md
config.ini		config.ini
correlation.dat		correlation.dat
database_setup.py		database_setup.py
individual_terms.dat		individual_terms.dat
mbnrg_1b_A1B2X2_A1B2X2_deg4_v1.cpp		mbnrg_1b_A1B2X2_A1B2X2_deg4_v1.cpp
mbnrg_1b_A1B2X2_A1B2X2_deg4_v1.h		mbnrg_1b_A1B2X2_A1B2X2_deg4_v1.h
nmers_2_0_train.xyz		nmers_2_0_train.xyz
poly.in		poly.in
poly.log		poly.log
poly_1b_A1B2X2_A1B2X2_deg4_grad_v1.cpp		poly_1b_A1B2X2_A1B2X2_deg4_grad_v1.cpp
poly_1b_A1B2X2_A1B2X2_deg4_nograd_v1.cpp		poly_1b_A1B2X2_A1B2X2_deg4_nograd_v1.cpp
poly_1b_A1B2X2_A1B2X2_deg4_v1.h		poly_1b_A1B2X2_A1B2X2_deg4_v1.h
run_old_tests.sh		run_old_tests.sh
run_tests.py		run_tests.py
run_tests.sh		run_tests.sh
setting.ini		setting.ini
setup.py		setup.py
sourceme.sh		sourceme.sh
term_select.ipynb		term_select.ipynb

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