Dear colleagues,

We are glad to announce the release of a new version of the swarm-intelligence based CALYPSO code for structure prediction, CALYPSO-5.0. New features in comparison with the previous release (CALYPSO-4.0) comprise:

- prediction of transition states in solid-solid phase transition;

- structural prediction of thin films with finite thickness;

- X-ray diffraction data assisted structural prediction;

- symmetrical artificial bee colony algorithm was implemented for 2D layers structure prediction;

- a new user-friendly, versatile tool (SPAP) for data analyses was developed to allow better structure analysis of CALYPSO results.

Academic users can have the CALYPSO code free of charge upon registration. A signed license agreement is required. Please use our web-interface http://www.calypso.cn/getting-calypso/ to request a license.

We hope you will enjoy the new version of the CALYPSO code and look forward to hearing from you any feedback and/or comments. Any topics related to the CALYPSO can be discussed through the CALYPSO forum (http://forum.calypso.cn/).

General information about the CALYPSO code (see more at http://www.calypso.cn):

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CALYPSO is a swarm-intelligence based structure prediction method and its same-name computer software. The approach requires only chemical compositions to predict the atomistic structures of multi-dimensional materials or to “inversely” design the multi-functional materials. Currently, the CALYPSO 5.0 has many attractive features:

- Predictions of the energetically stable/metastable structures at given chemical compositions and external conditions (e.g., pressure) for isolated nanoclusters or molecules, 2D layers (single/multi layers, buckled layers, thin films, and adsorption), 2D surfaces, and 3D crystals.

- Functionality-driven inverse design of functional materials, e.g., superhard, electride, and optical materials with desirable hardness values, electron localizations, and energy band gap, respectively.

- Structure searching with automatic variation of chemical compositions.

­- Structure predictions with fixed unit cell parameters, or fixed spacegroups, or fixed molecules.

- Prediction of transition states in solid-solid phase transition.

- X-ray diffraction data assisted structural prediction.

- Options for the structural evolutions using global, local PSO or symmetrical artificial bee colony algorithm.

- CALYPSO is currently interfaced with VASP, CASTEP, Quantum Espresso, GULP, SIESTA, Gaussian, CP2K, LAMMPS, and ABACUS codes for local geometrical optimization and total-energy calculations. Its interface with other codes can also be implemented by users’ request.

- The program supports local optimization runs in parallel and split modes.

Sincerely yours,

CALYPSO developers