Geometry-based atomistic properties

The geometry-based properties are based solely on geometry information. The following property is computed:

Geometry-based properties

Dictionary Key	Description	Equation
CN_A	D3-Coordination number	\(CN_A = \sum_{B\neq A}^{N_{\text{atoms}}}\frac{1}{1+\exp\left(\frac{-16a\cdot4(R_{A,\text{cov}}+R_{B,\text{cov}})}{3R_{AB}}-1\right)}\) where: \(R_{AB} = \sqrt{(x_a-x_b)^2+(y_a-y_b)^2+(z_a-z_b)^2}\)

Extended geometry-based properties

The extended geometry-based properties are computed based on the atomic properties seen above. The convolution kernel \(f_{\text{log}}(R_A,R_B)\) has been defined in the xtbml section. The following property is available:

Geometry-based extended properties

Dictionary Key	Description	Equation
ext_CN_A	ext. D3-Coordination number	\(CN_{A,\text{ext}} = \sum_{B\neq A}^{N_{\text{atoms}}} CN_B \cdot f_{\text{log}(R_A,R_B)}\)