mir-group allegro issues

mir-group / allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

https://www.nature.com/articles/s41467-023-36329-y

MIT License

326 stars 46 forks source link

issues

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Changing loss coefficient

#103 sogenyi opened 6 days ago
0
Deploying a model

#102 sogenyi opened 2 weeks ago
3
Model training for StressForceOutput

#92 wkylee14 opened 3 months ago
1
how to restart a training job that was killed by walltime

#91 GengSS opened 3 months ago
1
Develop qmmm delta mlp

#85 tjgiese closed 4 months ago
0
Allow calculation of well-separated dimers

#84 tjgiese closed 4 months ago
0
allow calculation of well-separated dimer

#83 tjgiese closed 5 months ago
1
Training dataset is wrongly thought to only have two datapoints

#79 jonathan-booth opened 7 months ago
4
AttributeError: 'numpy.int64' object has no attribute 'unsqueeze'

#78 jonathan-booth opened 7 months ago
2
How can I modify Training and loss forces of my system specially Li atoms in my LGPO system?

#76 ElhamPisheh opened 7 months ago
6
Extrapolation task

#71 PanKartophan opened 7 months ago
0
Request for Access to Dataset and Training Settings Mentioned in the Article "Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size"

#70 SyntaxSmith opened 8 months ago
0
Training with heterogeneous systems

#69 nec4 opened 8 months ago
0
Activation parity

#68 nec4 closed 8 months ago
2
Question about Allegro v0.3.0

#66 haihai-00 opened 9 months ago
0
Question about the Tensor Product module.

#65 floatingCatty opened 9 months ago
0
Very Slow Update After the 2nd Batch 1st Epoch

#64 potus28 opened 9 months ago
2
GPU out of memory problem

#63 peterTHC closed 7 months ago
4
Training get slower with increasing epochs

#60 zjgemi closed 11 months ago
3
Best way to integrate virial and stress calculation with allegro?

#59 yzjin opened 1 year ago
1
error on validation lower than on training for aspirin dataset

#56 heliogabale opened 1 year ago
0
Broken config links in README

#55 xavierholt opened 1 year ago
0
How is allegro trained with forces? And are there available weights for running full scale MD simulations?

#51 JSLJ23 opened 1 year ago
1
how can i conbine it with gromacs?

#50 InvincibleZZH opened 1 year ago
2
Error of using ssp as activation function

#49 Skyinner opened 1 year ago
3
Availability of config files to reproduce results

#48 utkarshp1161 opened 1 year ago
2
Allegro memory requirements?

#45 yzjin closed 1 year ago
11
Training on QM9

#41 zhenzey closed 1 year ago
1
Stuck in initialization

#30 vaidishs closed 1 year ago
2
Neighbor lists in lammps-allegro

#27 nicephore-bonnet closed 1 year ago
2
ase calculator

#22 chen-jialan closed 1 year ago
0
Larger MLP defaults based on latest experiments.

#19 simonbatzner closed 1 year ago
0
Different numbers of # Epoch in output files

#16 ghost closed 1 year ago
3
Weight packing

#10 Linux-cpp-lisp closed 1 year ago
0
Colab example is unreachable.

#9 ZKC19940412 closed 1 year ago
2
"atom_types" not included in pytest and pytest not pass

#8 Huni-ML closed 1 year ago
7
Optimal hyper-parameters

#7 chao1224 closed 2 years ago
1
ASE calculator always fails on third calculation using same calculator instance

#6 mkphuthi closed 2 years ago
2
Unable to open colab tutorial

#3 APJansen closed 2 years ago
11
parity missing in minimal config

#2 APJansen closed 2 years ago
1