Table 1 Average bond distances for the simulations with NeuralIL and OPLS-AA compared to their DFT values. The labels match those of Fig. 1.

From: Addressing pathological deficiencies in the simulation of complex charged fluids using neural network force fields

Bond

DFT/Å

OPLS-AA/Å

NeuralIL ([EMIM][TFSI])/Å

NeuralIL([EMIM][BF4])/Å

C*-H

1.121

1.090

1.119

1.117

CA-CT

1.513

1.529

1.511

1.510

N-CT

1.450

1.475

1.451

1.453

N-CA

1.469

1.475

1.467

1.474

N-CR

1.347

1.343

1.347

1.342

CR-CR

1.384

1.460

1.379

1.379

Bond

DFT /Å

OPLS-AA /Å

NeuralIL (BAN) /Å

NeuralIL (EAN) /Å

C*-H

1.122

1.090

1.114

1.119

CA-CT

1.521

1.529

1.544

–

NH-H

1.070

1.010

1.066

1.065

NH-CN

1.477

1.471

1.489

1.479

N-O

1.273

1.270

1.271

1.270

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