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atomistic-machine-learning
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schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
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Reproducing ICML2021 QM9 gap results with CLI
#674
ftherrien
opened
3 days ago
1
Emphasize where strain needs to be in inputs
#673
WardLT
closed
1 week ago
2
How to reproduce painn results on qm9 and md17?
#672
Nourollah
opened
1 week ago
6
Problem with running model training on GPU"
#671
SoFarN
closed
2 weeks ago
2
Lammps PBC fix
#670
ken-sc01
closed
1 week ago
1
How to tain a Homo/Lumo energy prediction model?
#669
Jevon-Du
closed
1 week ago
1
How to convert extxyz file to .db file?
#668
nahso
closed
1 week ago
1
Ep/bernstein adaptive loss
#667
epens94
opened
1 month ago
0
Ep/qmml
#666
epens94
closed
1 month ago
0
update tensorboard logdir and formatting
#665
ken-sc01
closed
2 months ago
0
Update default_trainer.yaml
#664
stefaanhessmann
closed
2 months ago
1
Sh/fix config dir
#663
stefaanhessmann
closed
2 months ago
0
Primary config 'train' cannot be found when starting training
#662
NiklasGebauer
closed
2 months ago
0
sphc dist expansion
#661
romanpresniakov
closed
2 months ago
0
Gradient clipping value set to zero?
#660
K-H-Ismail
closed
2 months ago
2
update versions for release
#659
stefaanhessmann
closed
2 months ago
0
fixes bug and updates to new simpy verison
#658
stefaanhessmann
closed
2 months ago
0
MPI error in lammps
#657
SyntaxSmith
closed
2 months ago
2
fixes bug in RemoveOffsets for intensive properties
#656
stefaanhessmann
closed
3 months ago
0
load model and upgrade version in spkpredict
#655
jnsLs
closed
3 months ago
0
upgrade dependencies to numpy 2
#654
stefaanhessmann
closed
3 months ago
0
Sh/elementwise statistics
#653
stefaanhessmann
closed
1 month ago
1
Delete src/scripts/test_ase.py
#652
stefaanhessmann
closed
3 months ago
0
md seed is initialized randomly if not specified
#651
jnsLs
closed
3 months ago
0
first draft of MultipleTrainEpochsSampler
#650
jnsLs
opened
3 months ago
0
Jl/train set sampler
#649
jnsLs
closed
3 months ago
0
added black workflow
#648
stefaanhessmann
closed
4 months ago
1
Question about training/running on several GPU
#647
carlosbornes
closed
4 months ago
6
drafting the load_model method with conversion between spk versions
#646
jnsLs
closed
3 months ago
0
Jl/upgrade black
#645
jnsLs
closed
4 months ago
0
Update spkdeploy
#644
jnsLs
closed
4 months ago
0
setting required_derivatives to zero instead of empty list
#643
jnsLs
closed
4 months ago
0
Question about transform.RemoveOffsets
#642
MasterLucas
closed
5 months ago
2
Testing a trained model
#641
MasterLucas
closed
3 months ago
4
test rtd
#640
jnsLs
closed
5 months ago
0
Fluctuations in Training Loss Functions
#639
MasterLucas
closed
5 months ago
2
batchwise optimizer is deprecated
#638
jnsLs
closed
5 months ago
0
Model Testing
#637
MasterLucas
closed
5 months ago
4
if no seed is specified, it is chosen randomly
#636
jnsLs
closed
4 months ago
0
Atomic energies
#635
rothjo
closed
5 months ago
2
restructure embeddings to avoid issues with torch jit
#634
stefaanhessmann
closed
4 months ago
0
Accessing properties in `.db` files, tutorials 1, 2.
#633
CalmScout
closed
5 months ago
3
Issue using spkdeploy
#632
jap93
closed
4 months ago
3
SchNetPack on SMILES only input data
#631
CalmScout
closed
6 months ago
4
spktrain not able to save model
#630
gulsumgudukbay
closed
6 months ago
4
Data package
#629
romanpresniakov
closed
6 months ago
0
Slow training on QM9
#628
CalmScout
closed
6 months ago
5
add bernstein and physnet radial basis plus real spherical harmonics
#627
epens94
closed
6 months ago
0
TypeError: data type 'str448' not understood
#626
Kailejiang
closed
7 months ago
2
Forces with PBC
#625
owainbeynon
closed
6 months ago
7
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