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Commits on Oct 2, 2024

• Fix arg parsing if no config is provided

  plainerman

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  2c09509

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Commits on Aug 6, 2024

• Implement exact tps baseline

  plainerman

  committed
  673b6d9

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Commits on Aug 2, 2024

• Fix internal coordinates

  plainerman

  committed
  2d37978

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Commits on Aug 1, 2024

• Refactor tps_baseline.py

  plainerman

  committed
  48a3bc0

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• Add u_t.gif and gaussians_mu_t

  plainerman

  committed
  6121af7

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Commits on Jul 19, 2024

• Add metrics for plot_energy

  plainerman

  committed
  a15556d

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Commits on Jul 11, 2024

• Implement splines for diagonal parameterization

  plainerman

  committed
  295c104

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• Improve ALDP plotting

  plainerman

  committed
  a905631

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Commits on Jul 10, 2024

• Plot energy

  plainerman

  committed
  99e9bea

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Commits on Jul 9, 2024

• Add low rank spline implementation

  plainerman

  committed
  f7778b4

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• Fix boolean arguments

  plainerman

  committed
  2d044d7

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• Implement internal coordinates

  plainerman

  committed
  9c9225a

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Commits on Jul 8, 2024

• Allow neural network to be parameterized

  plainerman

  committed
  ae0e47e

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Commits on Jul 1, 2024

• Add log plotting

  plainerman

  committed
  064c60a

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Commits on Jun 21, 2024

• Prepare plotting for ALDP

  plainerman

  committed
  9608e5c

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• Prepare molecular systems

  plainerman

  committed
  3a33af1

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• Allow argparse to handle nargs

  plainerman

  committed
  233de6b

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• Fix arg parsing

  plainerman

  committed
  f971854

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• Add second order training

  plainerman

  committed
  6fab90b

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Commits on Jun 17, 2024

• Implement Gaussian mixture for first system

  plainerman

  committed
  8a2160f

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• Fix state plotting

  plainerman

  committed
  9a9fa03

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Commits on Jun 14, 2024

• Add first refactor structure

  plainerman

  committed
  577ccba

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Commits on May 21, 2024

• Improve plotting and mueller baselines

  plainerman

  committed
  4512926

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Commits on May 15, 2024

• Add gaussian mixture illustration

  plainerman

  committed
  fa175ca

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Commits on May 13, 2024

• Add function to represent a molecule with internal coordinates

  plainerman

  committed
  bc65c38

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Commits on May 7, 2024

• Implement dihedral angles in jax

  plainerman

  committed
  4d8d642

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• Implement first order and second order TPS, update baseline for second order

  plainerman

  committed
  9d95064

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• Remove vmap from kabsch

  plainerman

  committed
  2ef724b

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• Fix kabsch alignment

  plainerman

  committed
  34dfeb9

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Commits on Apr 28, 2024

• Update TPS baselines

  plainerman

  committed
  356ef0e

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Commits on Apr 25, 2024

• Add kabsch and second order integration

  plainerman

  committed
  d8bb79e

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Commits on Apr 21, 2024

• Add some TPS code and baselines

  plainerman

  committed
  fb71589

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Commits on Apr 18, 2024

• Add demo project

  plainerman

  committed
  52c5812

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