Convolutional neural networks are constructed and validated for the crystal structure classification of simple binary salts such as the alkali halides. The inputs of the neural network classifiers are the local bond orientational order parameters of Steinhardt, Nelson, and Ronchetti [Phys. Rev. B 28, 784 (1983)], which are derived solely from the relative positions of atoms surrounding a central reference atom. This choice of input gives classifiers that are invariant to density, increasing their transferability. The neural networks are trained and validated on millions of data points generated from a large set of molecular dynamics (MD) simulations of model alkali halides in nine bulk phases (liquid, rock salt, wurtzite, CsCl, 5-5, sphalerite, NiAs, AntiNiAs, and β-BeO) across a range of temperatures. One-dimensional time convolution is employed to filter out short-lived structural fluctuations. The trained neural networks perform extremely well, with accuracy up to 99.99% on a balanced validation dataset constructed from millions of labeled bulk phase structures. A typical analysis using the neural networks, including neighbor list generation, order parameter calculation, and class inference, is computationally inexpensive compared to MD simulations. As a demonstration of their accuracy and utility, the neural network classifiers are employed to follow the nucleation and crystal growth of two model alkali halide systems, crystallizing into distinct structures from the melt. We further demonstrate the classifiers by implementing them in automated MD melting point calculations. Melting points for model alkali halides using the most commonly employed rigid-ion interaction potentials are reported and discussed.
More recent versions of GROMACS are not compatible with the CBHM interaction potential as tabulated potentials are no longer supported.
GROMACS employs a long-range dispersion correction that assumes dispersion is given by a single interaction term proportional to r−6.
We trained several 0-0 NNs on order parameters calculated with neighbor sizes up to Nb(i) = 18 and saw steady improvement in accuracy.
AntiNiAs is NiAs with the metal and halide positions reversed. The other crystal structures studied here are symmetric to this operation.