issues
search
isayevlab
/
AIMNet2
MIT License
96
stars
25
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
AIMNet2 Fails On Adamantane
#47
corinwagen
opened
5 days ago
0
`TypeError: _nblist_pbc_cpu() missing 1 required positional argument: 'device'`
#46
corinwagen
opened
6 days ago
0
PBC with multiple molecules
#45
chuhong-wang
opened
1 week ago
0
AIMNet2ASE returns the energy as a numpy.array
#44
kangmg
opened
1 week ago
1
Inconsistency between old model and new model (specifically for charges)
#43
peterTHC
closed
3 weeks ago
1
Training set
#42
palazzef
opened
2 months ago
0
Installation commands in the README point to another repository
#41
Honza-R
opened
2 months ago
0
Installation of the new AIMNet2 fails
#40
Honza-R
opened
2 months ago
1
Switch to numba kernels instead of torch_cluster
#39
zubatyuk
opened
2 months ago
0
Models
#38
DeepDevIA
closed
3 months ago
4
clarify LICENSE
#37
mhellstr
closed
2 months ago
0
Failure to calculate properties of H2
#36
joegilkes
closed
3 months ago
2
Extremely high energies for torsion scan
#35
palazzef
closed
3 months ago
5
Training AIMNet2 on new data
#34
JSLJ23
closed
3 months ago
1
geometry
#33
DeepDevIA
closed
3 months ago
2
Update README.md
#32
dralgroup
opened
3 months ago
2
Alternative neighborlists for big systems with PBCs
#31
MorrowChem
opened
3 months ago
2
ASE calculator using cached energy even after atomic positions change
#30
joshkamm
closed
2 months ago
2
AIMNet2 Performance near TS
#29
kangmg
closed
3 months ago
1
conda installation failed
#28
palazzef
closed
3 months ago
5
D3 correction not applied
#27
MorrowChem
closed
4 months ago
8
RuntimeError - sparse_nb is empty
#26
andreas-albers
closed
4 months ago
5
Hessian computation fails
#25
cvsik
closed
4 months ago
14
GPU Memory Problem
#24
cvsik
closed
4 months ago
6
Fine tuning AIMNet2
#23
MorrowChem
closed
3 months ago
2
RuntimeError when using new AIMNet2ASE calculator
#22
mamo248
closed
3 months ago
0
switch to aimnet2calc
#21
zubatyuk
closed
5 months ago
0
Apple Silicon/ARM build
#20
corinwagen
closed
8 months ago
1
Energy Unit
#19
xiaolinpan
closed
9 months ago
0
Make installable
#18
jthorton
opened
10 months ago
1
netrork > network
#17
mhellstr
closed
10 months ago
1
Update README.md
#16
hoelzerC
closed
10 months ago
0
Struggling With Autograd
#15
corinwagen
closed
10 months ago
3
Questions about extending AIMnet2 to dimers or large molecules
#14
binxi0629
closed
11 months ago
2
Conda package
#13
jthorton
opened
12 months ago
6
Malformatted traj.xyz
#12
hoelzerC
closed
1 year ago
2
Adapt docker setup
#11
hoelzerC
closed
11 months ago
0
Update Dockerfile_cpu
#10
Mirual
closed
1 year ago
0
Periodic Systems
#9
PythonFZ
closed
3 months ago
2
MD calculations explode
#8
mamo248
closed
1 year ago
2
Docker build error
#7
izxle
closed
3 months ago
1
Update requirements.txt
#6
Mirual
closed
1 year ago
0
Update Dockerfile_cpu
#5
Mirual
closed
1 year ago
0
Leelasd/issue3
#4
leelasd
closed
1 year ago
2
Dockerfile and requirements.txt for reproducibility
#3
leelasd
closed
1 year ago
2
Error loading the model on CPU
#2
leelasd
closed
1 year ago
2
License
#1
stefdoerr
closed
1 year ago
1