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Tomoki-YAMASHITA
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CrySPY
CrySPY is a crystal structure prediction tool written in Python.
https://tomoki-yamashita.github.io/CrySPY_doc
MIT License
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laqa_select_id
#73
ypanhtu
opened
1 week ago
1
environment require err
#72
she529
opened
2 months ago
1
two-dimensional materials
#68
ypanhtu
closed
2 months ago
2
Too short distance between atoms
#54
thienbinh92
closed
12 months ago
10
The QE input is formatted incorrectly
#49
ignaciomigliaro
closed
1 year ago
5
OSError: [Errno 8] Exec format error
#44
sadmanomee
closed
1 year ago
2
Initial structures
#20
ferroteam
closed
1 year ago
1
The structures with an element Bk can not be produced.
#19
gswylq
opened
2 years ago
1
concat method is used due to the deprecated frame.append method
#18
yw-fang
closed
2 years ago
2
Possible to use with CIF files?
#14
sgbaird
closed
2 years ago
5
Documentation empty in certain places?
#13
sgbaird
closed
2 years ago
3
Update README.md
#12
sgbaird
closed
2 years ago
0
I encounted the error when i use the cryspy with QE6.8
#11
zbfjk
closed
2 years ago
8
Fix breaking changes from recent Pymatgen v2022.0. release
#10
gisellegran
closed
3 years ago
1
Collecting magnetic moment in QE and OpenMX
#9
hikaruri
closed
3 years ago
1
Could CrySPY generate 2D crystals?
#8
thu-wangz17
closed
3 years ago
2
empty POTCAR
#7
kexul
closed
4 years ago
0
Implemented the OpenMX interface
#6
hikaruri
closed
4 years ago
0
How to calculate RMSE for a predicted a structure and a true structure?
#5
usccolumbia
closed
3 years ago
4
How to create the executable file of find_wy after installing the find_wy?
#4
AustinApple
closed
5 years ago
4
Change the name of an optimization engine
#3
nbsato
closed
6 years ago
0
add opt_cl2 interface
#2
nbsato
closed
6 years ago
0
support QE
#1
nbsato
closed
7 years ago
0