aiqm/torchani

Issues

• Zero stress tensors in NPT simulations

  #644 opened 3 months ago by lnnbig
  0

• Please switch to the latest lark dependency

  #643 opened 4 months ago by yurivict
  0

• Unsupported atoms are simply ignored?

  #616 opened 2 years ago by RMeli
  3

• -

  #640 opened 8 months ago by JSLJ23
  0

• List of supported atoms nowhere to be seen in the documentation [documentation enhancement]

  #636 opened 9 months ago by UnixJunkie
  4

• please do not log to standard output

  #638 opened 9 months ago by UnixJunkie
  0

• Are you sure the energies are in Hartree?

  #637 opened 9 months ago by UnixJunkie
  2

• GPU-enabled ANI-2x potential for MD simulations in ASE

  #631 opened a year ago by shengjie-tang
  3

• Any way to subset Ensemble to 2 or 4 of the 8 models?

  #635 opened 9 months ago by JSLJ23
  2

• Is torchani.models.ANI2x the recommended production model? [question]

  #634 opened 9 months ago by UnixJunkie
  2

• Which cuda version was it tested with?

  #633 opened 9 months ago by UnixJunkie
  3

• generate dataset for torchani

  #622 opened 2 years ago by MichailDanikas
  1

• PBC conditions increase memory consumption by more than 20 times

  #632 opened a year ago by JSLJ23
  1

• New Release?

  #620 opened a year ago by mikemhenry
  4

• ASE vibrations example

  #630 opened a year ago by ajjackson
  1

• ANI-2xt release

  #629 opened a year ago by pmorerio
  0

• torch.jit.script profile guided optimisations produce errors in aev_computer gradients

  #628 opened a year ago by sef43
  1

• ANI-2x dataset files

  #626 opened a year ago by rschireman
  3

• how to get the para in Torchaani.aevComputer (RCR, RCA, ETAR, SHFR, Etaa, Zeta, SHFA, SHFZ, 3)

  #624 opened 2 years ago by Zbless
  0

• Creating datasets with variable length structures

  #623 opened 2 years ago by rschireman
  0

• cuaev tests fail with pytorch nightly

  #618 opened 2 years ago by rschireman
  0

• Training with a batch of crystals

  #613 opened 2 years ago by rschireman
  0

• Interaction Energy Calculation with TorchANI

  #617 opened 2 years ago by aydinmirac
  0

• __floordiv__ is deprecated since PyTorch 1.9

  #614 opened 2 years ago by RMeli
  0

• Using custom trained models in `vibration_analysis.py`

  #612 opened 2 years ago by rschireman
  6

• Generating Datasets?

  #611 opened 2 years ago by rschireman
  2

• Error when using pytorch lightning

  #607 opened 3 years ago by kryczko
  6

• Use ASE interface with constraints

  #610 opened 2 years ago by sli259
  0

• Error when loading the CUDA ANI model in C++

  #609 opened 2 years ago by ndonyapour
  23

• CUAEV install failed

  #606 opened 2 years ago by Xundrug
  1

• Difficulty with PBC

  #605 opened 2 years ago by SamTov
  3

• Can't Allocate Memory Issue

  #604 opened 3 years ago by bartdemooij
  6

• The conversion of the ANI-2x model to TorchScript fails with PyTorch 1.9

  #598 opened 3 years ago by raimis
  12

• Predicted energies from all ANI models 2 orders of magnitude out of scale

  #592 opened 3 years ago by aarontuor
  2

• Loading the TorchAni model in c++ gives runtime error

  #583 opened 3 years ago by ndonyapour
  5

• Error when converting model to TorchScript

  #586 opened 3 years ago by peastman
  2

• data loading does not work for me.

  #599 opened 3 years ago by SamTov
  1

• CUAEV RuntimeError: CUDA error: an illegal memory access was encountered

  #595 opened 3 years ago by LiuCMU
  3

• Addition of standard deviation for ensemble models.

  #594 opened 3 years ago by kryczko
  2

• Support for Ions

  #593 opened 3 years ago by tfisher013
  2

• Question about training/validation split & shuffle

  #578 opened 3 years ago by shubbey
  8

• CUAEV cuda 11 error

  #549 opened 3 years ago by yueyericardo
  3

• Use local model parameters

  #581 opened 3 years ago by tfisher013
  6

• Overload of nonzero is deprecated

  #579 opened 3 years ago by RMeli
  2

• Incompatible/Unclear documentation for loading models

  #567 opened 3 years ago by ajsmit24
  2

• running TorchANI in parallel

  #585 opened 3 years ago by qzhu2017
  4

• .ONNX model format?

  #568 opened 3 years ago by JosePereiraUA
  3

• NMR examples

  #558 opened 4 years ago by shubbey
  1

• Cherry-pick PRs from roitberg-group/torchani

  #535 opened 4 years ago by zasdfgbnm
  0

• Unable to export neural network

  #551 opened 4 years ago by tengjieksee
  4