mostafa-razavi / TranSFF

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TransFF results #8

Open mostafa-razavi opened 4 years ago

mostafa-razavi commented 4 years ago

LJSF C2 non-transferable, tol=1e-4, TOL=1e-4, np=5, NP=3

I1-I24_scores_C2

LJSF C4 non-transferable, tol=1e-4, TOL=1e-4, np=6, NP=3

I1-I22_scores_C4

mostafa-razavi commented 4 years ago

LJSF C12 non-transferable, tol=1e-3, TOL=1e-3, np=6, NP=3

I1-I8_C12

mostafa-razavi commented 4 years ago

LJSF IB non-transferable, tol=1e-3, TOL=1e-3, np=5, NP=3

mostafa-razavi commented 4 years ago

SimultaneousPSO_C5-C8-C12_N500_select9_ans-i-23_p-4_CH3a-3.79692-122.96807-12_CH2-3.98309-56.99275-12

Results on k80

C5: CH3a-3.797-122.9-12_CH2-3.983-57.0-12

i-23_p-4 target res

C8: CH3a-3.797-122.9-12_CH2-3.983-57.0-12

i-23_p-4 target res

C12: CH3a-3.797-122.9-12_CH2-3.983-57.0-12

i-23_p-4 target res

mostafa-razavi commented 4 years ago

SimultaneousPSO_C16_N500_select9_ans-i-38_p-4_CH3a-3.79836-122.69368-12_CH2-4.00023-58.26674-12

Results on k80

C16: CH3a-3.798-122.7-12_CH2-4.000-58.2-12

i-38_p-4 target res

SimultaneousPSO_C5_N500_select9_CH3a-SOME_CH2-4.00-58.26_ans-i-51_p-1_CH3a-3.77319-124.91452-12

C5: CH3a-3.773-124.9-12_CH2-4.000-58.2-12

i-51_p-4 target res

mostafa-razavi commented 4 years ago

Run: SimultaneousPSO_C5_N500_select9_CH3a-SOME_CH2-SOME

mostafa-razavi commented 4 years ago

SimultaneousPSO_C2-C3-C4_N500_select9_7refs_ans-i-39_p-4_CH3e-3.76858-121.43673-12_CH3a-3.78149-123.68851-12_CH2-3.96247-59.13924-12

Results on chem90

C2: CH3a-3.781-123.6-12

i-39_p-4 target res

C3: CH3a-3.781-123.6-12_CH2-3.962-59.1-12

i-39_p-4 target res

C4: CH3a-3.781-123.6-12_CH2-3.962-59.1-12

i-39_p-4 target res

mostafa-razavi commented 4 years ago

TranSFF_short-alkanes_CH3e-3.781-123.6_CH3a-3.781-123.6_CH2-3.962-59.1

C2: CH3e-3.781-123.6

C3: CH3a-3.781-123.6_CH2-3.962-59.1

C4: CH3a-3.781-123.6_CH2-3.962-59.1

Conclusions:

1) rhoL is wrong for C2, C3, and C4 at high temperatures which is due to wrong

mostafa-razavi commented 4 years ago

SimultaneousPSO_C5-C16_N500_select9_CH3a-SOME_CH2-SOME

Answer: i-27_p-4_CH3a-3.77302-126.0-12_CH2-3.99885-57.4347-12

C5: 3.773-126.0-12_CH2-3.999-57.43-12

C5_i-27_p-4 target res

C16: 3.773-126.0-12_CH2-3.999-57.43-12

C16_i-27_p-4 target res