Add simulated isotherms

dataset/simulated_isotherms/Al_graphite_Ga_paper.csv

@@ -0,0 +1,2 @@
+cifname,ff_pressure(bar),ff_loading(mol/kg),ff_loading_dev(mol/kg),enthalpy_of_adsorption(kJ/mol),enthalpy_of_adsorption_dev(kJ/mol),POAV_A^3
+RSM0531.cif,"[0.039460360456262, 0.055022534093827, 0.055022534093827, 0.10689644621904, 0.10689644621904, 0.14839557591921, 0.17433253198182, 0.18989470561938, 0.22101905289451, 0.25214340016964, 0.26770557380721, 0.29882992108233, 0.31957948593242, 0.38182818048268, 0.45445165745798, 0.57376165534597, 0.68788426202144, 0.89019251930978, 0.99912773477273, 1.1962486008485, 1.5023046823873]","[0.18326894854406, 0.25796743071066, 0.25385642921375, 0.52128833603072, 0.51924534335047, 0.76258661452523, 0.92119789259982, 0.98127855394266, 1.1683166153849, 1.3777692248244, 1.5234054149716, 1.6451260829319, 1.8480244384105, 2.1995692711274, 2.6886950657409, 3.4104551823104, 4.0179995017672, 4.9739949793281, 5.3742047307351, 5.9925560643568, 6.5715151642148]","[0.011444404955716, 0.021373322302119, 0.014501517138231, 0.015592285688661, 0.024880916264506, 0.031558616646981, 0.043412812872876, 0.052698222057916, 0.039692799942469, 0.085707474422857, 0.069767887122191, 0.096659299275282, 0.094758407223772, 0.07389800962937, 0.24098589224391, 0.32580099698478, 0.19634519012404, 0.18230447276245, 0.21867294068653, 0.27980901263115, 0.17779521868441]","[-23.4219237069, -23.468551711523, -23.421796496304, -23.984044881229, -24.095279073441, -24.371542407689, -24.46290505766, -24.514484797087, -24.830652432383, -25.087754192545, -25.630560142343, -26.111736965071, -25.870790368578, -26.12135167494, -26.904415537984, -27.656997164783, -28.680466521996, -30.1750017876, -31.010065600758, -32.003696091392, -33.446106191747]","[0.43167956232903, 0.49377716528232, 0.44185937824782, 0.33610586748481, 0.38588995036292, 0.57244272613138, 0.76710468683744, 0.4717221986647, 0.17255077199371, 0.29890421790427, 0.51667956232903, 1.3737925968422, 0.51107651758915, 0.6379006842766, 0.63503640883656, 1.0548083194067, 0.93744463013311, 0.58987298063572, 1.0988732466971, 1.7971997954653, 1.7610190649605]",672.067

dataset/simulated_isotherms/Al_graphite_In_all_paper.csv

@@ -0,0 +1,5 @@
+cifname,ff_pressure(bar),ff_loading(mol/kg),ff_loading_dev(mol/kg),enthalpy_of_adsorption(kJ/mol),enthalpy_of_adsorption_dev(kJ/mol),POAV_A^3
+OTEHAY_clean.cif,"[0.0024650780608053, 0.025472473294988, 0.049301561216105, 0.073952341824158, 0.099424815119145, 0.2013147082991, 0.29909613804437, 0.39934264585045, 0.49794576828266, 0.74691865242399, 0.99753492193919]","[0.0070920119502858, 0.072950949763425, 0.14193913188538, 0.21604147404361, 0.29296931894825, 0.62358846235481, 0.94026021770404, 1.3001833567765, 1.6807150067117, 2.6076671063894, 3.457578340995]","[0.00055287156701187, 0.0033413138323198, 0.010432587902556, 0.011098158038339, 0.0046403560674323, 0.034162653821483, 0.025920469330706, 0.056527900139764, 0.065198185724688, 0.11818717610421, 0.13030390787413]","[-22.158345181379, -22.185713917504, -22.305604333475, -22.513074256067, -22.5252360879, -22.996011906247, -23.429110190982, -24.193624753685, -24.329953189826, -25.533646288028, -26.331709527492]","[0.31092974316763, 0.27125157766082, 0.30958563434852, 0.54181009037772, 0.22984397994562, 0.40056110681533, 0.32870777314942, 0.52506133546182, 0.59378970342471, 0.67583692100471, 0.50226870536197]",1463.15
+RSM0533.cif,"[0.025185634474229, 0.046062306211193, 0.073029652550391, 0.099131415465828, 0.20004296326483, 0.29834986313357, 0.39926614952796, 0.50105275794149, 0.74986218585087, 0.99869056814179]","[0.067706110245937, 0.12308596460768, 0.20294173684263, 0.27545120174956, 0.57525823747612, 0.89804367449212, 1.2745066004762, 1.6349136069131, 2.4873607304301, 3.3864992871911]","[0.0039921164500667, 0.0031109414509668, 0.0097528972189148, 0.0073545888766536, 0.049395263851042, 0.058552936332357, 0.038716538743413, 0.037114336858004, 0.13392526979097, 0.078636062107303]","[-21.952574310111, -22.025785421499, -22.240164791765, -22.270304390844, -22.693088723155, -23.07930724269, -23.676751723163, -24.181176989017, -25.327655916124, -26.355757651343]","[0.40546645548045, 0.2232217372145, 0.34213075253798, 0.17728116036018, 0.5520799514438, 0.093190882409186, 0.20540671638689, 0.73504291902588, 1.3735447190974, 0.7777438660381]",780.52
+RSM1292.cif,"[0.026828038315036, 0.051438252393943, 0.079457533066894, 0.10755405706195, 0.1863981845427, 0.24009967252336, 0.32152470605286, 0.40647168428341, 0.46345907019129, 0.57038956562786, 0.62737534764231, 0.68103515263483, 0.7872111679064, 0.84427208159273, 0.9002335893369, 0.94898202804644, 0.99775292809643]","[0.11643974321045, 0.2204270417804, 0.33357533478139, 0.4228324552088, 0.67504764697395, 0.81227483788139, 1.0157690580039, 1.1515945667, 1.262227340781, 1.4267623045996, 1.4988613330147, 1.5874551574425, 1.7421533157667, 1.7948790937598, 1.8334128393694, 1.9113438669846, 1.9223070241946]","[0.0096576388579355, 0.01724469810107, 0.036149079255142, 0.011954405508527, 0.031370978235639, 0.037300251427425, 0.057402257584609, 0.055050873066559, 0.058004360751025, 0.028979921862335, 0.032791071173624, 0.031397129082636, 0.10846567642552, 0.091848124289309, 0.070564764068807, 0.04323778286145, 0.084551310016259]","[-23.490953996325, -23.362840371488, -23.447610851978, -23.117153309554, -23.072743591662, -22.919259351642, -22.420817224148, -22.436916016063, -22.022491914228, -21.675111122197, -21.377373142767, -21.072614053029, -20.37543796197, -20.464847555145, -19.800425615059, -20.015780682281, -19.794323663665]","[0.25972564914819, 0.28075360222161, 0.38588650819386, 0.321124308864, 0.48286949689456, 0.3790676876772, 0.39033191156785, 0.54950699658277, 0.47184382197168, 0.9970290921487, 0.6686784398826, 0.73281639270659, 0.30850411147972, 0.45725171069151, 1.2954705212309, 1.2522402949956, 0.4060169198407]",1903.33
+RSM3919.cif,"[0.007161161787842, 0.018271684674848, 0.035989272498847, 0.07036879122689, 0.10890557309526, 0.14846807807544, 0.193208897955, 0.23741735057178, 0.26290745520958, 0.32218013106507, 0.3668894554324, 0.41367088592356, 0.46823927199683, 0.5196821795632, 0.56333322582443, 0.61321942034289, 0.66310831172479, 0.7176665577083, 0.76909239593872, 0.81274190113514, 0.86573868683225, 0.91821312598218, 0.94885949326125, 0.98002556276036]","[0.066792325582061, 0.15137045714429, 0.2720087428068, 0.40691533139016, 0.53316610357924, 0.64763726376117, 0.70020439306049, 0.75856793063886, 0.77777625626282, 0.86350102485736, 0.85813855693182, 0.91414272356254, 0.94825158305823, 1.0120666756384, 0.97862740620061, 1.0258837955608, 1.0477992191407, 1.0631882951007, 1.1009583465184, 1.0631739262213, 1.0997686028307, 1.110648722641, 1.1226812270492, 1.1408607404931]","[0.0038171115739046, 0.01256768900103, 0.026538123243631, 0.02362978355693, 0.052367969361411, 0.063015691898964, 0.041658978265564, 0.083341683227395, 0.030198107317127, 0.064316497056337, 0.058883100733135, 0.051500138847774, 0.07169810616864, 0.020185051411666, 0.084237287410802, 0.10395066893779, 0.066890869103215, 0.04170361055166, 0.058904614592356, 0.066781781470008, 0.023170010764278, 0.034580046068546, 0.028196936639758, 0.052977587992036]","[-35.203796945283, -34.988995701446, -35.400944019023, -34.568221379695, -35.761807803913, -35.358932262436, -36.345299111189, -34.808190533204, -35.05893134785, -36.916213281451, -35.099132889343, -35.812587945757, -35.284287662235, -35.225810364754, -35.05032359715, -35.031841311017, -35.808729640069, -35.454237775727, -34.707018948559, -37.104815710924, -36.177844902846, -36.231267449885, -36.943628661462, -37.000221080375]","[0.31548361643927, 0.60120693755041, 1.438519351808, 1.2041026747483, 2.2364292318309, 1.7289376169215, 0.95772144205266, 2.9060150241534, 2.4100052547122, 2.0737768576488, 3.2455508135658, 1.6235812027637, 2.9113526227832, 1.9552826985275, 2.7902963674308, 3.1313216183183, 3.1148915966177, 3.1398874809808, 2.4843782810772, 5.278755697455, 3.1154423769258, 1.9502509374506, 4.7017892045596, 1.8506493227907]",604.026

dataset/simulated_isotherms/Mg_CO_Ca_paper.csv

@@ -0,0 +1,2 @@
+cifname,ff_pressure(bar),ff_loading(mol/kg),ff_loading_dev(mol/kg),enthalpy_of_adsorption(kJ/mol),enthalpy_of_adsorption_dev(kJ/mol),POAV_A^3
+RSM4038.cif,"[0.0019685039370079, 0.047096138926797, 0.11220472440945, 0.17254553794191, 0.21739024678402, 0.28937007874016, 0.33858267716535, 0.38188976377953, 0.43303164994932, 0.47884336059934, 0.53976447449806, 0.57730172649626, 0.63976377952756, 0.70565505670755, 0.74960386681585, 0.81306336046035, 0.87795275590551, 0.92644432243851, 0.98144255026374]","[0.0054628023589494, 0.12546348333865, 0.27441954202685, 0.43020620801475, 0.4993077119206, 0.6673583271201, 0.78107131413245, 0.8692126623449, 0.9376702457868, 1.0448851073666, 1.1553953265895, 1.2251112905375, 1.3031561342289, 1.4302104798902, 1.4935040737291, 1.5928992998624, 1.7336190686862, 1.7946400020641, 1.8828991919385]","[0.00076063354796744, 0.013571913891335, 0.0076738188240803, 0.01765304525252, 0.034329996725521, 0.085134706551269, 0.053613787168667, 0.068120749985552, 0.037807827110442, 0.090461720048608, 0.042872383171995, 0.08518912260306, 0.048810341360281, 0.073025575439839, 0.047535288743299, 0.017720231610707, 0.10076127632766, 0.13344362858663, 0.065842175127717]","[-25.00309121748, -24.486274725001, -24.273986597158, -23.954775219708, -23.264900019123, -22.864339294771, -22.760981184472, -22.65794741962, -21.961858605007, -22.55427444231, -22.078130253673, -21.717930042487, -21.281343776242, -21.746881012364, -21.390714291653, -21.038727062599, -21.452120592319, -20.816194490867, -21.351877146159]","[1.6360624080218, 1.2793738910645, 0.51969218361561, 0.75228711348349, 1.249812900651, 0.56260328585801, 1.5475280570037, 1.5322587779468, 1.1311160443325, 1.7900151654985, 0.77550157558222, 1.4550560142343, 0.8541606428708, 0.92965362134477, 1.2416503620929, 1.3368471061668, 1.0196326606969, 1.1105499987528, 0.8390784299053]",3546.01

dataset/simulated_isotherms/Mg_CO_Mg_paper.csv

@@ -0,0 +1,2 @@
+cifname,ff_pressure(bar),ff_loading(mol/kg),ff_loading_dev(mol/kg),enthalpy_of_adsorption(kJ/mol),enthalpy_of_adsorption_dev(kJ/mol),POAV_A^3
+RSM0639.cif,"[0.027440989852206, 0.063592639662956, 0.1047711333594, 0.14123418235253, 0.17993061626552, 0.22230309636805, 0.2684503121199, 0.31383864236808, 0.3597351471186, 0.40496589812052, 0.44981433520409, 0.49819213762368, 0.54901588429083, 0.59690877275445, 0.64895642764136, 0.69943350698367, 0.75002335118183, 0.7932270903004, 0.84431541201073, 0.88972159487836, 0.93482282360524, 0.97869382144428, 1.0245227013851]","[0.17628873374448, 0.4291453752599, 0.73203990512605, 0.99167103176335, 1.335902090278, 1.6801128659844, 2.1203326988922, 2.474776192293, 2.8964574642704, 3.1953664063567, 3.7769579788761, 4.1221828990151, 4.4925078948671, 4.9982820265663, 5.4015971420925, 5.8104393450386, 6.2101441063211, 6.474166478487, 6.6376871332727, 6.8061770960585, 6.9308458761957, 7.2987774910502, 7.4166413617313]","[0.0056423630315005, 0.027090636943533, 0.044200720984695, 0.03964489854947, 0.067276898185386, 0.086491235178028, 0.070223845075652, 0.16216417355407, 0.23941148445464, 0.24215043404549, 0.11600948597135, 0.12999141347552, 0.15441963324087, 0.33234608114821, 0.099343439246327, 0.13263928843044, 0.3658982248019, 0.24324308445656, 0.2184096760857, 0.11256936038035, 0.36422705068647, 0.37530975819683, 0.29165837308856]","[-22.241813208284, -22.687898946563, -22.702434544744, -22.920982597923, -23.427847979181, -23.512155845452, -23.922049919766, -23.74584728077, -24.486519335179, -24.822763130545, -25.034700556235, -25.424367148071, -25.23781355749, -25.68330681034, -26.362929335761, -26.883410657421, -27.244680601631, -27.595975322807, -27.648518952716, -27.515467062433, -28.120888728143, -28.433738162347, -28.177600874677]","[0.24441002552526, 0.32090551495348, 0.60574359997672, 0.49262501974674, 0.94301012696116, 0.46992171143981, 0.53747659907045, 0.49113435268098, 0.59884077889468, 1.3124594381116, 0.83280100271881, 0.43351801318667, 0.68360370989333, 0.8480442160751, 0.50304250330498, 0.64859856326856, 1.116520565713, 0.30114980918411, 0.73268602263185, 1.011018516209, 1.0139426720877, 1.0490415388325, 1.5220449144862]",750.104