abs_ML.zip
abs_ML
data
lambda_value_guaiacol.dat
8.1 kB
lambda_value_phenol.dat
7.8 kB
lasso_model_guaiacol.dat
786 Bytes
lasso_model_phenol.dat
628 Bytes
simplified_coordinate_guaiacol.dat
243.8 kB
simplified_coordinate_phenol.dat
187.2 kB
demo_calculations
demo_guaiacol.py
2.4 kB
demo_phenol.py
2.3 kB
utility.py
3.6 kB
input_files
ice
guaiacol
environ.in
336 Bytes
guaiacol-pp.in
239 Bytes
guaiacol-tddfpt.in
140 Bytes
guaiacol.scf.in
1.4 kB
phenol
environ.in
344 Bytes
phenol-pp.in
238 Bytes
phenol-tddft.in
138 Bytes
phenol.scf.in
1.2 kB
solution
guaiacol
environ.in
289 Bytes
guaiacol-pp.in
239 Bytes
guaiacol-tddfpt.in
140 Bytes
guaiacol.scf.in
1.5 kB
phenol
environ.in
289 Bytes
phenol-pp.in
238 Bytes
phenol-tddfpt.in
138 Bytes
phenol.scf.in
1.3 kB
workflow
456 Bytes
long_descriptions.txt
1.0 kB