diff --git "a/mlip_arena/tasks/combustion/escn/hydrogen.json" "b/mlip_arena/tasks/combustion/escn/hydrogen.json" --- "a/mlip_arena/tasks/combustion/escn/hydrogen.json" +++ "b/mlip_arena/tasks/combustion/escn/hydrogen.json" @@ -1 +1 @@ -[{"formula":"eSCN(OC20)_H256O128","method":"eSCN(OC20)","reaction":"hydrogen","natoms":384,"total_time_seconds":218168.9342240001,"total_steps":1147000,"steps_per_second":5.2573937902,"seconds_per_step":0.1902083123,"seconds_per_step_per_atom":0.0004953341,"energies":[365.7672119141,356.4909973145,355.5533752441,353.0365905762,340.8711853027,343.866027832,343.7708740234,341.7967834473,341.5323486328,336.7487487793,335.8807678223,342.9543457031,327.9463195801,334.8469848633,328.3061523438,332.0688781738,326.6288146973,335.506072998,327.6240539551,331.7932128906,327.8316345215,326.7624206543,328.3421936035,322.9797973633,325.9210510254,327.9508666992,329.1383056641,332.6508178711,329.1155395508,329.9017333984,330.1507568359,329.432800293,329.2916870117,333.1892089844,336.3688049316,336.9566955566,333.0453796387,337.0448303223,344.4096679688,348.3008117676,346.5637512207,346.1424560547,354.0867919922,367.0006713867,365.6378173828,371.1625366211,377.3356933594,383.7913818359,390.4811096191,399.4756469727,390.378112793,408.401550293,407.3745727539,410.744140625,424.9762573242,421.3862304688,445.9777832031,439.7122497559,438.0439147949,458.2010192871,450.6697998047,449.929473877,443.013458252,434.3811950684,431.9380493164,436.0684509277,438.3611755371,438.4563293457,431.2061462402,418.8023681641,417.7627258301,414.9607849121,410.2773132324,402.8233642578,404.1577148438,405.4850158691,404.270690918,401.478729248,400.5325622559,407.6709899902,397.2922668457,398.1741638184,397.2788391113,393.4098815918,395.933380127,396.6151123047,390.7793273926,391.0341491699,392.4258422852,391.7946777344,391.077911377,394.4024963379,391.796295166,391.4548950195,390.5876464844,389.8502197266,390.9453735352,391.1253051758,393.7157287598,390.4382324219,391.250793457,390.2483215332,389.8989868164,390.8694152832,392.1899414062,389.9432678223,389.7503051758,389.7879333496,392.8228149414,390.6094970703,390.2848815918,389.902557373,389.7295837402,389.7424621582,389.9620361328,389.5707702637,390.525970459,389.8204650879,390.0993652344,390.2937011719,390.1050720215,390.1606750488,389.8771362305,389.4833984375,389.690032959,389.658782959,389.9972229004,389.9501342773,390.3776550293,389.7630310059,390.1975708008,390.083770752,389.6944885254,389.8062438965,390.0731811523,389.7358398438,389.7419128418,389.6877746582,389.9682312012,390.7180175781,390.1236877441,389.9202270508,389.6055297852,389.6280517578,389.9981689453,391.4544067383,391.1108093262,389.8109130859,389.5948486328,389.7617492676,389.6469421387,389.7517089844,389.6651916504,389.5123291016,390.0842895508,389.67578125,390.0732727051,390.1948852539,389.587097168,389.7178344727,389.7733459473,389.4610595703,389.7411804199,389.9611816406,389.8237304688,389.7289733887,389.8464355469,389.7490234375,389.3643188477,390.9839782715,389.7242126465,389.7153625488,389.4901428223,389.9105224609,389.607421875,389.6983032227,389.7055664062,389.628692627,389.7344665527,389.4718017578,390.3291015625,390.1858520508,389.4167480469,389.6287841797,389.7346191406,389.8459472656,389.7102966309,389.8424682617,389.4684143066,389.6062316895,389.6830749512,389.8027648926,389.8758239746,389.8366088867,389.7998046875,389.5337524414,389.8237915039,389.6091918945,389.6780090332,389.4586486816,389.7275085449,389.354888916,389.6148681641,389.5590515137,389.6191711426,389.5805358887,389.6978149414,389.3823852539,389.801574707,389.6170349121,389.7354431152,389.7004699707,389.9165649414,389.5702819824,389.3977050781,389.3108215332,389.6897583008,389.722442627,389.9526367188,389.9505310059,389.8345336914,389.530456543,389.4595947266,389.6341552734,389.6323852539,389.8695678711,389.6210327148,389.6996765137,389.771270752,389.7032775879,389.5867919922,389.5111083984,389.565246582,389.5155639648,389.5594787598,389.9274597168,389.539276123,389.5668334961,389.7702026367,389.6881713867,389.6694030762,389.5172729492,389.589630127,389.4114990234,389.6130065918,389.7063598633,389.6446533203,389.8271179199,389.5658874512,389.6920471191,389.6411132812,389.5555114746,389.8122253418,389.6475524902,389.942199707,389.8806152344,389.6183776855,389.7556762695,389.5805969238,389.3945007324,389.7917175293,389.7087097168,389.5979919434,389.6007995605,389.8535766602,389.4744567871,389.4473571777,389.6853027344,389.8263244629,389.8523864746,389.6251220703,389.6745605469,389.6133117676,389.6394958496,389.3574829102,389.6093444824,389.9482727051,389.5629577637,389.5643005371,389.6964111328,389.5594482422,389.4566955566,389.4136962891,389.8380432129,389.6883850098,389.7312927246,389.6325378418,389.8695068359,389.7320556641,389.8104858398,389.3293762207,389.5637512207,389.3254394531,389.590057373,389.5557250977,389.7009887695,389.9430541992,389.7975769043,389.8887329102,389.6943054199,389.4213256836,389.882019043,389.8776245117,389.820526123,389.8023681641,389.6159667969,389.7950439453,389.6588439941,389.6924438477,389.7941894531,389.5980834961,389.573638916,389.5359191895,389.3592834473,389.8048400879,389.6754760742,389.6537780762,389.59432983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\ No newline at end of file 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\ No newline at end of file