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atomistic-machine-learning
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schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
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Update README.md
#574
jnsLs
closed
1 year ago
0
Update setup.py
#573
stefaanhessmann
closed
1 year ago
0
Update setup.py
#572
stefaanhessmann
closed
1 year ago
0
ASENeighborList in cuda
#571
heyfavour
closed
1 year ago
1
Conda installation problem
#570
lizsalmon
closed
11 months ago
3
Extracting the atomic embeddings for a molecule after a model is trained
#569
jindal92
closed
1 year ago
7
Question about the target name
#568
MetaEnigma97
closed
1 year ago
5
Question about config and model representation
#567
nitbha007
closed
1 year ago
15
Update requirements.txt
#566
jnsLs
closed
1 year ago
0
What can also be used as input modules in the AtomisticTask for energy prediction except PairwiseDistances?
#565
hekaido
closed
1 year ago
2
data dimensions are updated in materials tutorial
#564
jnsLs
closed
1 year ago
0
Mismatched tensor sizes:
#563
ignaciomigliaro
closed
1 year ago
4
updated tutorial 1
#562
stefaanhessmann
closed
1 year ago
0
Support to MPS Framework
#561
viniavila
closed
1 year ago
4
updated pytorch-lightning requirement
#560
jnsLs
closed
1 year ago
0
fixed device bug in tutorial 03 - clean
#559
jnsLs
closed
1 year ago
0
url for uracil data has changed
#558
jnsLs
closed
1 year ago
0
fixed training parameters
#557
jnsLs
closed
1 year ago
0
'ASEAtomsData' object has no attribute 'prepare_data_per_node'
#556
hekaido
closed
1 year ago
7
AttributeError: 'float' object has no attribute 'copy'
#555
xiehuanyi
closed
1 year ago
1
How to use other properties to predict the energy and forces?
#554
xiehuanyi
closed
1 year ago
1
Error in building lammps
#553
jaywai412
closed
1 year ago
1
fixed calculator stress bug
#552
jnsLs
closed
1 year ago
0
Training on energies, forces, and stress?
#551
anywallsocket
closed
1 year ago
2
old field schnet data can be converted to new input dimension
#550
jnsLs
closed
1 year ago
0
Question about the default setting of the target name
#549
mayyadeng
closed
1 year ago
1
question about the stress calculation
#548
XinjianOUYANG
closed
1 year ago
2
# 537 regarding
#547
epens94
closed
1 year ago
0
Response properties: error in tensors' size
#546
MathiasHilfiker
closed
7 months ago
15
fix atomic mass for aspirine lammps example
#545
stefaanhessmann
closed
1 year ago
0
device can be specified when deploying models
#544
jnsLs
closed
1 year ago
0
Suggestions on the spkdeploy script
#543
ZKC19940412
closed
1 year ago
1
Questions on LAMMPS interfaces
#542
ZKC19940412
closed
1 year ago
2
Adapting ensemble calc average strategy class
#541
epens94
closed
1 year ago
0
Question about loss function
#540
jiali1025
closed
1 year ago
2
Implemented a stratified sampler
#539
jnsLs
closed
9 months ago
0
Jl/batchwise and ensemble
#538
jnsLs
closed
1 year ago
0
Ep/ensemble calc
#537
jnsLs
opened
1 year ago
0
cleanup ensemble calc
#536
epens94
closed
1 year ago
0
Ep/ensemble calc
#535
epens94
closed
1 year ago
0
fixed device bug in tutorial 03
#534
jnsLs
closed
1 year ago
0
raise Exception if array is passed for energy in calculator + typehint
#533
stefaanhessmann
closed
1 year ago
0
Jl/fix md22
#532
jnsLs
closed
1 year ago
0
Sh/batchwise optimizer
#531
stefaanhessmann
closed
1 year ago
0
fixed md22 downloading method
#530
jnsLs
closed
1 year ago
0
Ensemble Calculator to be used in ASE and schnetpack Batchwise Module
#529
epens94
closed
1 year ago
0
Update citations of software papers
#528
NiklasGebauer
closed
1 year ago
3
bug fix: per_atom_output_key in Atomwise
#527
stefaanhessmann
closed
1 year ago
0
Issue training Schnet on MaterialsProject
#526
aarora4
closed
1 year ago
2
updated batchwise calculator
#525
jnsLs
closed
1 year ago
0
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