qzhu2017 CSP_BO issues - Githubissues

qzhu2017 / CSP_BO

Crystal Structure Prediction with Bayesian Optimization

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Some planned works for a paper

#45 qzhu2017 opened 3 years ago
0
Relaxation gets in stuck

#44 qzhu2017 opened 3 years ago
0
GP model with selected precision

#43 qzhu2017 opened 3 years ago
1
acquisition function

#42 qzhu2017 opened 3 years ago
3
Acquisition function

#41 qzhu2017 closed 3 years ago
0
Descriptor calculation in C

#40 qzhu2017 opened 3 years ago
24
Setup a walltime limit for each single vasp job run

#39 qzhu2017 closed 3 years ago
2
Covariance vs std deviation

#38 yanxon closed 3 years ago
1
Conflicts of calling vasp when mpi4py is invoked

#37 qzhu2017 opened 3 years ago
3
the Workflow of CSP with on-the-fly GPR

#36 qzhu2017 opened 3 years ago
18
PyXtal_CSP

#35 qzhu2017 opened 3 years ago
0
vasp optimization

#34 qzhu2017 opened 3 years ago
4
Bayesian Optimization with GULP Results

#33 yanxon opened 3 years ago
3
RBF_kernel in C

#32 qzhu2017 closed 3 years ago
16
BLAS support

#31 qzhu2017 opened 3 years ago
1
Add mpi support to compute the descriptor

#30 qzhu2017 opened 3 years ago
20
Dot_kernel in C

#29 qzhu2017 closed 3 years ago
3
Kee.cpp

#28 yanxon closed 3 years ago
2
To change K_ee

#27 qzhu2017 closed 3 years ago
0
RBF_mb returns Inf

#26 qzhu2017 closed 3 years ago
1
A separate K_FF_many code

#25 qzhu2017 closed 3 years ago
37
Comparison between CMS1 and Frontera

#24 qzhu2017 closed 3 years ago
9
Working script for Binh

#23 qzhu2017 closed 3 years ago
0
Add CUR algorithm for selection

#22 qzhu2017 closed 3 years ago
0
example_csp_on_the_fly.py

#21 qzhu2017 opened 3 years ago
0
Ownership transfer

#20 qzhu2017 closed 3 years ago
0
Julia/C version of the kernel function

#19 qzhu2017 closed 3 years ago
28
K_ff accelerated by GPU?

#18 qzhu2017 closed 3 years ago
16
To try Pt-H2O data

#17 qzhu2017 opened 3 years ago
10
structure optimization

#16 qzhu2017 closed 3 years ago
1
To add a pairwise LJ term?

#15 qzhu2017 closed 3 years ago
0
Dot product kernel

#14 qzhu2017 closed 3 years ago
3
Active learning

#13 qzhu2017 closed 3 years ago
5
To check the distance distribution between d

#12 qzhu2017 closed 3 years ago
1
Add a function to do benchmark of training data inside GPR

#11 qzhu2017 closed 3 years ago
0
Force prediction is very slow

#10 qzhu2017 closed 3 years ago
17
Enable multiple species

#9 qzhu2017 closed 3 years ago
4
add the function to save the trained GP model

#8 qzhu2017 closed 3 years ago
1
mapping

#7 qzhu2017 closed 3 years ago
0
Stress tensor

#6 qzhu2017 closed 3 years ago
13
An example to do the on-the-fly learning of LJ38 cluster

#5 qzhu2017 closed 3 years ago
1
Covariance Matrix (Energy + Force) with RBF Kernel

#4 yanxon closed 3 years ago
14
Bencharmark the trained BO

#3 qzhu2017 closed 3 years ago
1
The correct way to implement BO and compare the results

#2 qzhu2017 closed 3 years ago
6
Is BO really working?

#1 qzhu2017 opened 4 years ago
7