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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 热点前沿问题讨论 » 结构预测程序CALYPSO 3.0版本 正式发布
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gavinliu7390

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[交流] 结构预测程序CALYPSO 3.0版本 正式发布

We are pleased to announce a new release of the CALYPSO - version 3.0 for structure prediction.

CALYPSO is an efficient structure prediction method and its same-name computer software. The approach requires only chemical compositions at certain external conditions (e.g., pressure) to predict the structures of multi-dimensional materials or design the multi-functional materials (e.g., superhard materials). For more methodological details on CALYPSO, please refer to website at http://www.calypso.cn. Academic users may get the CALYPSO code free of charge upon registration. A signed license agreement is required.

This version 3.0 has much enhanced structure-searching efficiency over earlier version 1.3 by incorporating a number of efficiently structure-dealing techniques. Currently, the CALYPSO3.0 has many attractive features:
1.        Predictions of the energetically stable/metastable structures at given chemical compositions and external conditions (e.g., pressure) for isolated clusters or molecules, 2D layers (single/multi layers and buckled layers), 2D surfaces, and 3D crystals.
2.        Design of novel functional materials, e.g., superhard materials.
3.        Structure searching with automatic variation of chemical compositions.
4.        Structure predictions with fixed unit cell parameters, or fixed spacegroups, or fixed molecules.
5.        The program supports local optimization runs in parallel and split modes.

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/).
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