应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

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
56/1返回列表
查看: 9063  |  回复: 282
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

gavinliu7390

木虫 (著名写手)

[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/).
回复此楼

» 本帖已获得的红花（最新10朵）

yangmomi 迷途大书童

» 猜你喜欢

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2013-06-18 12:59:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

qnwbwng

新虫 (小有名气)
★
gavinliu7390(金币+1): 谢谢参与
楼主有没有calypso的手册给我发一下

发自小木虫Android客户端
赞一下 回复此楼
281楼2016-03-14 23:37:38
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 283 个回答

gzl9901

铁杆木虫 (文坛精英)
★
gavinliu7390(金币+1): 谢谢参与
加油!加油!加油!相信你一定能成为科研大牛，到时候多多传受经验！
赞一下(1人) 回复此楼
4楼2013-06-18 13:42:32
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 283 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 271求调剂 +6 生如夏花… 2026-03-22 6/300 2026-03-26 16:48 by 张凯十八号
[考研] 352求调剂 +4 大米饭！ 2026-03-22 4/200 2026-03-26 16:40 by 不吃魚的貓
[考研] 调剂310 +3 温柔的晚安 2026-03-25 4/200 2026-03-25 23:16 by peike
[考研] 考研化学308分求调剂 +10 你好明天你好 2026-03-23 11/550 2026-03-25 10:23 by userper
[考研] 318求调剂 +5 plum李子 2026-03-21 8/400 2026-03-25 09:26 by aa331100
[考研] 材料学求调剂 +6 Stella_Yao 2026-03-20 6/300 2026-03-25 00:37 by baoball
[考研] 食品专硕 一志愿双一流 328 +3 xiaom99 2026-03-21 4/200 2026-03-24 21:20 by lailaisimei
[有机交流] 有机合成求助 20+3 FENGSHUJEI 2026-03-23 5/250 2026-03-24 19:31 by 88817753
[考研] 化工专硕求调剂 +3 question挽风 2026-03-24 3/150 2026-03-24 18:48 by jhhcooi
[考研] 335求调剂 +4 yuyu宇 2026-03-23 5/250 2026-03-23 23:49 by Txy@872106
[考研] 384求调剂 +3 子系博 2026-03-22 6/300 2026-03-23 21:45 by 子系博
[考研] 333求调剂 +3 ALULU4408 2026-03-23 3/150 2026-03-23 19:04 by macy2011
[考研] 生物学一志愿985，分数349求调剂 +6 zxts12 2026-03-21 9/450 2026-03-23 18:37 by macy2011
[考研] 接收2026硕士调剂(学硕+专硕) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by 汪！？！
[考研] 298求调剂一志愿211 +3 上岸6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
[考研] 求调剂 +5 Zhangbod 2026-03-21 7/350 2026-03-22 13:13 by Zhangbod
[考研] 一志愿东华大学控制学硕320求调剂 +3 Grand777 2026-03-21 3/150 2026-03-21 19:23 by 简之-
[考研] 材料与化工（0856）304求B区调剂 +3 邱gl 2026-03-20 7/350 2026-03-21 19:05 by 15709483992
[考研] 材料 271求调剂 +5 展信悦_ 2026-03-21 5/250 2026-03-21 17:29 by 学员8dgXkO
[考研] 求调剂 +3 白QF 2026-03-21 3/150 2026-03-21 13:12 by zhukairuo
信息提示
关闭
请填处理意见
关闭