Table 1.

Experimental and calculated crystal lattice parameters of kaolinite (distances in Å and angles in °).

Lattice parameters	EXPa	UFb	CVFFHc
a	5.15	4.61	5.18
b	8.94	8.05	8.98
C	7.39	7.37	7.29
α	91.9	73.3	87.2
β	105.0	102.1	105.3
ɤ	89.8	89.2	90.0

^aEXP: experimental data.

^bUF: calculated with Universal FF.

^cCVFFH: calculated with CVFFH.