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一、晶体结构数据库和检索工具
(1)ICSD – the Inorganic Crystal Structure Database,无机晶体数据库。
http://www2.fiz-karlsruhe.de/icsd_home.html
(2)CCDC – The Cambridge Crystallographic Data Centre,剑桥晶体数据库
https://www.ccdc.cam.ac.uk/
(3) COD – 开放晶体结构数据库(Crystallography Open Database)
http://www.crystallography.net/cod/
(4) Materials Project(强烈推荐)
https://materialsproject.org/
(5) AMCSD – American Mineralogist Crystal Structure Database,美国矿物质晶体结构数据库:
http://rruff.geo.arizona.edu/AMS/amcsd.php,
(6)AFLOW:
http://www.aflowlib.org/
(7)拓扑材料:
Materiae :
http://materiae.iphy.ac.cn/#/
Topological Materials Arsenal:
https://ccmp.nju.edu.cn/
Topological Materials Database:
http://topologicalquantumchemistry.org/#/
(8)二维材料:
Materials Cloud:
https://www.materialscloud.org/discover/2dstructures/dashboard/ptable
2D Materials:
https://materialsweb.org/twodmaterials
2D Materials Encyclopedia:
http://www.2dmatpedia.org
Computational 2D Materials Database (C2DB):
https://cmr.fysik.dtu.dk/c2db/c2db.html#c2db
JARVIS-DFT:
https://www.ctcms.nist.gov/~knc6/JVASP.html
Structure map of AB2 type 2D materials:
http://www.openmx-square.org/2d-ab2/?tdsourcetag=spcqqaiomsg
(9)超导材料:
第I类超导体:
http://www.superconductors.org/Type1.htm
第II类超导体:
http://www.superconductors.org/Type2.htm
(10)磁结构数据库:
MAGNDATA:
http://webbdcrista1.ehu.es/magndata/index.php?show_db=1
(11)声子谱数据库:
http://phonondb.mtl.kyoto-u.ac.jp/index.html
(12)金属表面能与功函数据库:
http://crystalium.materialsvirtuallab.org/
(13)剑桥大学团簇数据库:
http://www-wales.ch.cam.ac.uk/CCD.html?tdsourcetag=spcqqaiomsg
(14)催化数据库:
https://www.catalysis-hub.org/energies
(15)检索化学结构式:
ChemSpider, http://www.chemspider.com/
二、常用计算程序
常用第一性原理计算程序:
VASP:
https://www.vasp.at/
CP2K:
https://www.cp2k.org/
Quantum espresso:
https://www.quantum-espresso.org/
abinit:
https://www.abinit.org/
Castep:
http://www.castep.org/
Materials Studio(Dmol3 or Castep):
https://www.3dsbiovia.com/products/collaborative-science/biovia-materials-studio/
PWMat:
http://www.pwmatus.com/
ATK:
https://quantumwise.com/documents/manuals/ATK-2017/ReferenceManual/ATKDFT.html
JDFTx:
http://jdftx.org/
VASP等第一性原理计算相关前后处理程序:
VESTA:
http://jp-minerals.org/vesta/en/
VASPKIT:
http://VASPKIT.sourceforge.net/
qvasp:
https://sourceforge.net/projects/qvasp/
VTST脚本库:
http://theory.cm.utexas.edu/vasp/scripts.html
p4vasp:
http://www.p4vasp.at
wxDragon:
http://www.wxdragon.de/
phonopy:
https://atztogo.github.io/phonopy/
phono3py:
https://atztogo.github.io/phono3py/
Atomic Simulation Environment(ASE):
https://wiki.fysik.dtu.dk/ase/
Pymatgen (Python Materials Genomics) :
https://pymatgen.org/
CatMap:
https://catmap.readthedocs.io/
Lobster:
http://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=6
Periodic NBO:
https://schmidt.chem.wisc.edu/nbosoftware
ssAdNDP:
http://ion.chem.usu.edu/~boldyrev/ssadndp.php
Wannier90:
http://www.wannier.org/
xcrysden:
http://www.xcrysden.org/
ATAT:
https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/
VASPsol:
https://github.com/henniggroup/VASPsol
ALAMODE:
https://alamode.readthedocs.io/en/latest/intro.html
DDEC charge:
https://sourceforge.net/projects/ddec/
晶体结构预测软件:
CALYPSO (particle swarm, 粒子群算法):
http://www.chemspider.com/
USPEX (evolutionary algorithm,遗传算法等):
https://uspex-team.org/en/
AIRSS (random search):
https://www.mtg.msm.cam.ac.uk/Codes/AIRSS
LASP or SSW(Surface Walking method):
http://homepage.fudan.edu.cn/fdzpliu/lasp/
三、VASP与第一性原理计算学习相关网站
VASP英文学习资料:
VASP官网documentaion:
https://www.vasp.at/documentation/
VASP wiki:
https://www.vasp.at/wiki/index.php/The_VASP_Manual
VASP workshop 2017年:
http://cms.mpi.univie.ac.at/wiki/index.php/VASP_workshop
VASP workshop 2016年:
http://cms.mpi.univie.ac.at/wiki/index.php/NERSC_Berkeley_2016
VASP workshop 2014年:
https://wiki.bnl.gov/CFN-Computation/index.php/Workshop2014
VASP workshop 2016年 文档资料链接:
https://pan.baidu.com/s/1w5drGqQtWT6dWznk_l9uig 提取码:6pb5
VASP workshop 2014年 文档资料链接:
https://pan.baidu.com/s/1-Wv6TtAoapS-W1KiA2eh1Q 密码:0nnn
VASPwiki上所有的计算案例:
https://cms.mpi.univie.ac.at/wiki/index.php/Category:Examples
VASP官方论坛:https://cms.mpi.univie.ac.at/vasp-forum/forum.php
VASP中文学习资料:
大师兄科研网:
http://www.bigbrosci.com
VASP 0基础入门中文视频资料:
https://space.bilibili.com/45550176/#/
VASP 编译方法:
http://sobereva.com/455
https://www.bilibili.com/video/av39616222/
https://www.bilibili.com/video/av33956717
“学术之友”公众号
“VASPKIT”公众号
刘锦程的博客:
http://blog.wangruixing.cn/
k-path点生成网站:
Bilbao:http://cryst.ehu.es/
AFLOW:http://materials.duke.edu/awrapper.html
SeekPath:https://www.materialscloud.org/work/tools/seekpath
费米面绘图软件(Xcrysden也可以):http://fermisurfer.osdn.jp/
声子模态可视化(PhononWebsite):
http://henriquemiranda.github.io/phononwebsite/
四、第一性原理计算相关博文与专栏
学术之友微信公众号和知乎专栏:
https://zhuanlan.zhihu.com/gangtangdft
兰一CP2k知乎专栏:
https://zhuanlan.zhihu.com/cp2k-tutorial
一个人就是一个叠加态(Li pai):
http://blog.sina.com.cn/lipai91
ruichun xiao:
http://blog.sciencenet.cn/home.php?mod=space&uid=1502061
yunhai Li:
http://blog.sciencenet.cn/home.php?mod=space&uid=2909108
jicun Li:
http://blog.sciencenet.cn/home.php?mod=space&uid=548663
Pengfei Liu:
http://blog.sciencenet.cn/home.php?mod=space&uid=3352196
zheyong fan:
http://blog.sciencenet.cn/home.php?mod=space&uid=3102863
zhaofu zhang:
http://blog.sciencenet.cn/u/zhangfrank
zhibin gao:
http://blog.sciencenet.cn/home.php?mod=space&uid=1524047
xiaoxia yu:
http://blog.sciencenet.cn/home.php?mod=space&uid=3222255
zhiqiang zhao:
http://blog.sciencenet.cn/home.php?mod=space&uid=3388193
lingju guo:
http://blog.sciencenet.cn/home.php?mod=space&uid=478347
Jin-Cheng Liu:
http://blog.wangruixing.cn/
叶小球:
http://blog.sciencenet.cn/home.php?mod=space&uid=567091
Nan Xu github:
https://github.com/tamaswells
QijingZheng github:
https://github.com/QijingZheng
Chenists github:
https://github.com/Chenists/VASP
ChengCheng Xiao github:
https://github.com/Chengcheng-Xiao?tab=repositories
ShaoZhengjiang github:
https://github.com/PytLab
Matgenb pymatgen教程:
https://matgenb.materialsvirtuallab.org/
思想家公社的门口:
http://sobereva.com
计算化学公社论坛:
http://bbs.keinsci.com/forum.php
本文部分参考资料:
[1] http://blog.sciencenet.cn/blog-1502061-1130705.html
[2] 学术之友:https://mp.weixin.qq.com/s/gJJhMYKrRqHfbYyJI4mwhg
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