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Releases: ACEsuit/mace

v0.3.7

02 Oct 18:02
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Main new features

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New Contributors

Full Changelog: v0.3.6...v0.3.7

v0.3.6

16 Jul 10:55
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Full Changelog: v0.3.5...v0.3.6

v0.3.5

10 Jun 10:20
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Full Changelog: v0.3.4...v0.3.5

v0.3.4

16 Jan 15:51
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Full Changelog: v0.3.3...v0.3.4

0.3.3

08 Jan 15:20
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Full Changelog: v0.3.2...v0.3.3

v0.3.2

06 Dec 19:55
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  • Update version to 0.3.2 for conda installation by @ilyes319 in #250

Full Changelog: v0.3.1...v0.3.2

v0.3.0

09 Nov 17:28
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This Release Introduces:

  1. Committee of models in the ASE calculator.
  2. Active learning for MD in the ASE script.
  3. Implementation of the Huber loss function.
  4. Can use dipole model within the ASE calculator.
  5. A LAMMPS wrapper for executing LAMMPS MD simulations.
  6. The matscipy neighbor list set as the default.
  7. Gaussian radial basis functions.
  8. Element-dependent radial basis functions using a MLP on the radial components and node features of the sender and receiver.
  9. MACE descriptors from the ASE calculator.
  10. A universal pretrained MACE model on the Materials Project, available as an ASE calculator.

Major Interface Changes:

  1. The scripts have been moved to mace/cli/ from the previous scripts directory to facilitate access.
  2. The mace_run_train command is now available if MACE is installed via pip.

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Full Changelog: v0.2.0...v0.3.0

v0.2.0-alpha

09 Feb 12:24
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This release introduces:

  1. Full compilation of the mace model with torchscript.
  2. Computation of stress and virials for training and evaluation.
  3. Compatibility with LAMMPs and OpenMM.
  4. New models to fit atomic dipoles.
  5. More extensive range of testing, including mock fit testing.
  6. Better ase calculator of NVT and NPT dynamics.

What's Changed

New Contributors

Full Changelog: https://github.com/ACEsuit/mace/commits/v0.2.0