mir-group/allegro

Issues

• Training for vector and tensor variables

  #113 opened a month ago by chuyuanchen
  0

• Problem Restarting Jobs

  #107 opened 3 months ago by lyncdw19
  6

• ValueError: Key "model_builders" is different in config and the result trainer.pth file. Please double check

  #111 opened a month ago by gcassone-cnr
  7

• Model training for StressForceOutput

  #92 opened 6 months ago by wkylee14
  4

• how can i conbine it with gromacs?

  #50 opened a month ago by InvincibleZZH
  2

• Best way to integrate virial and stress calculation with allegro?

  #59 opened a month ago by yzjin
  1

• How can I modify Training and loss forces of my system specially Li atoms in my LGPO system?

  #76 opened a month ago by ElhamPisheh
  6

• AttributeError: 'numpy.int64' object has no attribute 'unsqueeze'

  #78 opened a month ago by jonathan-booth
  2

• Changing loss coefficient

  #103 opened 3 months ago by sogenyi
  1

• Question about Allegro v0.3.0

  #66 opened a year ago by haihai-00
  1

• RuntimeError: The size of tensor a (18294) must match the size of tensor b (18293) at non-singleton dimension 0

  #110 opened 2 months ago by gcassone-cnr
  2

• Activation parity

  #68 opened a month ago by nec4
  7

• "Self and source expected to have the same dtype" with compiled model in LAMMPS

  #106 opened 3 months ago by OlfwayAdbayIgbay
  2

• Deploying a model

  #102 opened 3 months ago by sogenyi
  3

• how to restart a training job that was killed by walltime

  #91 opened 7 months ago by GengSS
  1

• Availability of config files to reproduce results

  #48 opened 2 years ago by utkarshp1161
  2

• Training dataset is wrongly thought to only have two datapoints

  #79 opened 10 months ago by jonathan-booth
  4

• GPU out of memory problem

  #63 opened a year ago by peterTHC
  4

• Extrapolation task

  #71 opened a year ago by PanKartophan
  0

• Very Slow Update After the 2nd Batch 1st Epoch

  #64 opened a year ago by potus28
  2

• 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 opened a year ago by SyntaxSmith
  0

• Training with heterogeneous systems

  #69 opened a year ago by nec4
  0

• Question about the Tensor Product module.

  #65 opened a year ago by floatingCatty
  0

• Training get slower with increasing epochs

  #60 opened a year ago by zjgemi
  3

• error on validation lower than on training for aspirin dataset

  #56 opened a year ago by heliogabale
  0

• Broken config links in README

  #55 opened a year ago by xavierholt
  0

• How is allegro trained with forces? And are there available weights for running full scale MD simulations?

  #51 opened a year ago by JSLJ23
  1

• Error of using ssp as activation function

  #49 opened 2 years ago by Skyinner
  3

• Allegro memory requirements?

  #45 opened 2 years ago by yzjin
  11

• Training on QM9

  #41 opened 2 years ago by zhenzey
  1

• Stuck in initialization

  #30 opened 2 years ago by vaidishs
  2

• Neighbor lists in lammps-allegro

  #27 opened 2 years ago by nicephore-bonnet
  2

• ase calculator

  #22 opened 2 years ago by chen-jialan
  0

• Different numbers of # Epoch in output files

  #16 opened 2 years ago
  3

• "atom_types" not included in pytest and pytest not pass

  #8 opened 2 years ago by Huni-ML
  7

• Colab example is unreachable.

  #9 opened 2 years ago by ZKC19940412
  2

• Optimal hyper-parameters

  #7 opened 2 years ago by chao1224
  1

• ASE calculator always fails on third calculation using same calculator instance

  #6 opened 3 years ago by mkphuthi
  2

• Unable to open colab tutorial

  #3 opened 3 years ago by APJansen
  11

• parity missing in minimal config

  #2 opened 3 years ago by APJansen
  1