`EX01-3D_Si_vasp`: Silicon (8 atoms/cell) at zero pressure. Variable-cell DFT calculation using VASP, PBE96 functional. Many thanks to G. Kresse for permission to include his PAW files (`POTCAR`) in our distribution.`EX02-3D_MgAl2O4_gulp`: MgAlO (28 atoms/cell) at 100 GPa pressure. Variable-cell calculation using Buckingham potentials, GULP code. Beware that for reliable, you should better do*ab initio*calculations.`EX03-3D-const_cell_MgSiO3_gulp`: this example shows how to do structure prediction when you know cell parameters. MgSiO (20 atoms/cell) with Buckingham potentials, GULP code. Cell parameters correspond to post-perovskite. The discovery of post-perovskite (*Oganov & Ono, Nature 2004; Murakami et al., Science 2004*) was a major breakthrough in Earth sciences.`EX04-3D_C_lammps`: this example shows how to do crystal structure prediction using USPEX together with the LAMMPS code. In this a simple example: 8 carbon atoms, and Tersoff potential.`EX05-3D_Si_atk`: Example of crystal structure prediction of Si with 8 atoms/cell using the density-functional tight binding approximation and ATK code.`EX06-3D_C_castep`: DFT-based prediction of the crystal structure of carbon with 8 atoms/cell at 10 GPa, using the CASTEP code.`EX07-2D_Si_vasp`: prediction of the 2D-crystal of silicon using DFT and VASP. Simple and powerful.`EX08-0D_LJ_gulp`: Nanoparticle structure prediction. Lennard-Jones nanoparticle with 30 atoms, using the GULP code.`EX09-3D-molecules_CH4_vasp`: methane with 4 molecules/cell, at the pressure of 20 GPa. DFT, VASP. Molecule is described in the file`MOL_1`.`EX10-3D-molecules_CH4_dmacrys`: methane with 8 molecules/cell, with forcefield and DMACRYS code, at normal pressure. Molecule is described in the file`MOL_1`, but note its slightly unusual format for DMACRYS calculations. Please put executables`dmacrys`,`neighcrys-pp`,`neighcrys-vv`in the`Specific/`folder.`EX11-3D-molecules_urea_tinker`: urea with 2 molecules/cell, with forcefield and TINKER code, at normal pressure. Molecule is described in the file`MOL_1`.`EX12-3D_varcomp_LJ_gulp`: Lennard-Jones binary system with fake “Mo” and “B” atoms, GULP, and variable-composition USPEX (*Lyakhov and Oganov, 2010*).`EX13-3D_special_quasirandom_structure_TiCoO`: USPEX can easily find the most disordered (or the most ordered) alloy structure. Here, this is shown for TiCoO. You need to specify the initial structure in`Seeds/POSCARS`and use only the permutation operator. In this case, you don’t need to use any external codes. In this example, we optimize (minimize) the structural order (*Oganov and Valle (2009); Lyakhov, Oganov, Valle (2010)*) without relaxation (`abinitioCode`= 0). Seed structure (supercell of Ti-Co-O-structure) is permutated to find the structure the minimum/maximum order. Minimizing order in this situation, one gets a generalized version of the “special quasirandom structure”.`EX14-GeneralizedMetadynamics_Si_vasp`: simple example of a powerful capability to find complex low-energy structures starting with a simple seed structure (*Zhu et al, 2013*). Silicon, up to 16 atoms/cell, DFT, VASP. Pay special attention to`INCAR`files. Best of all, just keep the files that you see here, changing only`ENCUT`, perhaps`SIGMA`. Evolutionary metadynamics not only predicts low-energy structures, but also gives an idea of transition mechanisms between crystal structures.`EX15-VCNEB_Ar_gulp`: example of a variable-cell nudged elastic band (*VCNEB: Qian et al., 2013*) calculation fcc-hcp transition in a model system, argon, at 0 GPa pressure. Lennard-Jones potential, GULP code.`EX16-USPEX-performance_SrTiO3_gulp`: SrTiO (50 atoms/cell) at zero pressure. Variable-cell calculation using Buckingham potentials, GULP code. Running this example you can see that even for such a relatively large system USPEX code scores a 90% success rate and remarkable efficiency. This contrasts with a 7-12% success rate reported for the same system and using the same potential by Zurek & Lonie. Clearly, USPEX outperforms the poor reimplementation of our method by Zurek and Lonie. We have witnessed excellent performance of our code also for much larger systems.`EX17-3D_DebyeTemp_C_vasp`: example of optimization of the elasticity-related properties (bulk or shear moduli, Poisson ratio, Chen-Niu hardness, or Debye temperature). In this example, we maximize the Debye temperature of carbon using the VASP code.`EX18-3D_varcomp_ZnOH_gulp`: as you know, USPEX has unique capabilities for variable-composition searches. This example shows a pretty challenging case — variable-composition calculation for the ternary system Zn-O-H. This calculation uses a ReaxFF forcefield in GULP code. USPEX can do calculations for any number of components —*e.g.*quaternary, quinternary,*etc.*systems are within its reach. Of course, the more components you have, the more expensive (and the more risky) your calculation is. No reference results at the moment.`EX19-Surface-boron111`: Prediction of (111) surface reconstruction of alpha-boron, with variable number of atoms (Zhou*et al.*, Phys. Rev. Lett. 113, 176101 (2014)).`EX20-0D_Cluster_C60_MOPAC`: Cluster structure prediction (000) for C using MOPAC.`EX21-META_MgO_gulp`: Evolutionary metadynamics, with GULP code and Buckingham potentials, MgO with 8 atoms/cell. Starting structure is of rocksalt type, and evolutionary metadynamics finds a number of low-energy structures and structural relations.`EX22-GEM_MgO_gulp`: Generalized evolutionary metadynamics, with GULP code and Buckingham potentials. Starting structure is of rocksalt type, with 8 atoms/cell, the calculation is allowed to increase system size up to 16 atoms/cell, and generalized evolutionary metadynamics (GEM) finds a number of low-energy structures and structural relations.