Hans Hasse comparison plots and plotting functions from SI tables and…

… MoSDeF data (#254)

environment.yml

@@ -37,3 +37,4 @@ dependencies:
   - signac-dashboard
   - signac-flow=0.20.0
   - unyt
+  - camelot-py

reproducibility_project/src/analysis/Comparison_Figures/.gitignore

@@ -0,0 +1,2 @@
+*.pdf
+*.ipynb

reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Ethane at 41 MPa_data.csv

@@ -0,0 +1,37 @@
+,Program(Group),T / K,ρ / kg m−3,δρ / kg m−3,u / kJ mol−1,δu / kJ mol−1,statepoint,Relative_Error
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+35,TOWHEE(BS),298.0,477.71,0.35,-10.897,0.01,temp: 298.0,-0.00023259059402823293

reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Ethane at 5 MPa_data.csv

@@ -0,0 +1,37 @@
+,Program(Group),T / K,ρ / kg m−3,δρ / kg m−3,u / kJ mol−1,δu / kJ mol−1,statepoint,Relative_Error
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+31,Tinker(AA),298.0,392.7,2.0,,,temp: 298.0,1.6257591093117432
+32,TOWHEE(BS),98.0,,,,,temp: 98.0,
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+35,TOWHEE(BS),298.0,390.83,0.82,-8.938,0.019,temp: 298.0,1.1418269230769242

reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Ethane at 70 MPa_data.csv

@@ -0,0 +1,37 @@
+,Program(Group),T / K,ρ / kg m−3,δρ / kg m−3,u / kJ mol−1,δu / kJ mol−1,statepoint,Relative_Error
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+1,DL_POLY(BS),173.0,605.46,1.83,-14.659,0.086,temp: 173.0,0.03304365066253271
+2,DL_POLY(BS),248.0,546.57,2.3,-12.733,0.102,temp: 248.0,0.03396062194712044
+3,DL_POLY(BS),298.0,508.63,2.53,-11.57,0.11,temp: 298.0,0.011360781272193598
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+5,GROMACS(BS),173.0,605.51,0.06,-14.66,0.002,temp: 173.0,0.0413045633281565
+6,GROMACS(BS),248.0,546.79,0.08,-12.738,0.002,temp: 248.0,0.07422531144127438
+7,GROMACS(BS),298.0,508.83,0.1,-11.575,0.003,temp: 298.0,0.05068656259899953
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+35,TOWHEE(BS),298.0,508.63,0.35,-11.571,0.01,temp: 298.0,0.011360781272193598

reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Propane at 41 MPa_data.csv

@@ -0,0 +1,37 @@
+,Program(Group),T / K,ρ / kg m−3,δρ / kg m−3,u / kJ mol−1,δu / kJ mol−1,statepoint,Relative_Error
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reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Propane at 5 MPa_data.csv

@@ -0,0 +1,37 @@
+,Program(Group),T / K,ρ / kg m−3,δρ / kg m−3,u / kJ mol−1,δu / kJ mol−1,statepoint,Relative_Error
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reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS Propane at 70 MPa_data.csv

@@ -0,0 +1,37 @@
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reproducibility_project/src/analysis/Comparison_Figures/csvs/OPLS iso-Butane at 41 MPa_data.csv

@@ -0,0 +1,37 @@
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