Code

Refactor oct19#86

Code

Merged

rousseab merged 21 commits intomainmila-iqia/diffusion_for_multi_scale_molecular_dynamics:mainfrom refactor_oct19mila-iqia/diffusion_for_multi_scale_molecular_dynamics:refactor_oct19Copy head branch name to clipboardOct 21, 2024

+1,224-11

Commits

Commits on Oct 2, 2024

• Noodling analysis scripts.

  rousseab

  committed
  dc5865a

Commits on Oct 3, 2024

• WIP scripts

  brunorousseau

  committed
  a8728b7

• Plotting the score norm along specific directions.

  rousseab

  committed
  7b1b5f3

Commits on Oct 4, 2024

• Drawing some samples.

  brunorousseau

  committed
  4dbb3d7

• Fix device bjork in energy calculator.

  brunorousseau

  committed
  251feb7

• plotting norms.

  brunorousseau

  committed
  46af909

Commits on Oct 5, 2024

• Plotting hessian eigenvalues.

  brunorousseau

  committed
  d1f72d6

• Scripts to do group theory.

  brunorousseau

  committed
  02e6b0c

Commits on Oct 7, 2024

• Plotting more.

  brunorousseau

  committed
  7875ab4

• minor changes

  brunorousseau

  committed
  58a97d0

Commits on Oct 13, 2024

• A nice little script to compute the covariance matrices.

  rousseab

  committed
  7e179f7

Commits on Oct 15, 2024

• Plot phonon eigenvalues from the covariance matrix.

  rousseab

  committed
  ac7ebd8

• Some analysis knick knack.

  rousseab

  committed
  16d852c

• Merge branch 'main' into spontaneous_symmetry_breaking

  rousseab

  committed
  66d1f50

Commits on Oct 16, 2024

• removing needless file

  rousseab

  committed
  6fd1cd8

Commits on Oct 17, 2024

• A proper script to draw samples from a checkpoint.

  rousseab

  committed
  1dcb211

• More rigid radial cutoff parameters in EGNN.

  rousseab

  committed
  8d315cd

• Cap the amount of samples that will be kept in memory.

  rousseab

  committed
  fe7e869

Commits on Oct 19, 2024

• Merge branch 'sampling_script' into refactor_oct19

  rousseab

  committed
  0aaa0c8

• Merge branch 'spontaneous_symmetry_breaking' into refactor_oct19

  rousseab

  committed
  9623653

• Fix bug.

  rousseab

  committed
  0e10484