v0.3.2

What's Changed

• Update version to 0.3.2 for conda installation by @ilyes319 in #250

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

v0.3.0

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.

What's Changed

• merge readme edits to develop by @davkovacs in #76
• Require stress in shape (3,3) or (6,) by @LarsSchaaf in #77
• Committee error by @LarsSchaaf in #78
• Doc update by @ilyes319 in #85
• no gradient with respect to model params in eval by @davkovacs in #83
• Update active_learning_md.py by @sandipde in #89
• Update utils.py by @sandipde in #91
• Huberloss by @ilyes319 in #96
• not break if exponential LR by @bigd4 in #98
• hopefully limit unnecessary memory use. by @wcwitt in #103
• ASE calculator refactor and jit dipole models by @davkovacs in #95
• Fix unweighted EnergyForcesLoss by @chaitjo in #100
• Lammps wrapper by @wcwitt in #108
• Update Installation by @ilyes319 in #129
• matscipy neighbour list as default by @ilyes319 in #116
• Gaussian radial basis and element dependent radial by @ilyes319 in #131
• MACE descriptors by @ilyes319 in #144
• Add readme section 'Pretrained Universal MACE Checkpoints' by @janosh in #188
• fix table of content readme by @ilyes319 in #190
• Scripts entrypoints by @bernstei in #178
• add foundations model calculators by @ilyes319 in #204
• add deprecated model_path arg to asse calculator by @davkovacs in #209
• MACE 0.3.0 release by @ilyes319 in #142

New Contributors

• @LarsSchaaf made their first contribution in #77
• @sandipde made their first contribution in #89
• @bigd4 made their first contribution in #98
• @chaitjo made their first contribution in #100

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

v0.2.0-alpha

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

• Average e0 by @davkovacs in #4
• Error tables by @davkovacs in #6
• make mace compatible with pytorch lightning by @felixmusil in #9
• Dipole MACE model by @davkovacs in #14
• small bug fix of compute_energy flag for model=MACE by @davkovacs in #16
• Enable per-config weight in mace data reading by @bernstei in #19
• bugfix. by @wcwitt in #28
• Changes required for LAMMPS integration by @wcwitt in #29
• Per config energy/forces/stress/virials weight by @bernstei in #22
• ASE Calculator stress by @bernstei in #26
• Change stress to Voigt notation by @vue1999 in #33
• add num_interactions for access from torchscript-ified models. by @wcwitt in #39
• stress tweaks. by @wcwitt in #49
• sort instructions in tp_out_irreps_with_instructions by @mariogeiger in #51
• torchscript tweaks. by @wcwitt in #50
• Update lammps_mace by @wcwitt in #55
• openmm-interop compatibility changes by @jharrymoore in #62
• SWA fixes and improvements by @davkovacs in #61
• update installation instructions in readme by @stenczelt in #56
• Weights and Biases support by @davkovacs in #70
• Debug and clean up evaluation code by @davkovacs in #72

New Contributors

• @davkovacs made their first contribution in #4
• @felixmusil made their first contribution in #9
• @bernstei made their first contribution in #19
• @wcwitt made their first contribution in #28
• @vue1999 made their first contribution in #33
• @mariogeiger made their first contribution in #51
• @jharrymoore made their first contribution in #62
• @stenczelt made their first contribution in #56

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