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metatensor
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metatrain
Training and evaluating machine learning models for atomistic systems.
https://metatensor.github.io/metatrain/
BSD 3-Clause "New" or "Revised" License
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Hotfix of the PET device
#408
abmazitov
opened
1 hour ago
0
Pass last-layer features from PET to metatrain-PET
#407
frostedoyster
opened
4 hours ago
0
Hotfix of the PET device
#406
abmazitov
closed
4 hours ago
0
Remove the need to specify the architecture when exporting
#405
frostedoyster
closed
6 hours ago
0
Fix code in remote IO
#404
frostedoyster
closed
6 hours ago
0
Allow PET to fit more types of target
#403
frostedoyster
opened
1 day ago
0
Allow spherical tensor targets for nanoPET
#402
frostedoyster
opened
2 days ago
0
Add utilities to scale targets
#401
frostedoyster
opened
4 days ago
0
Update PET maintainers
#400
Luthaf
closed
5 days ago
0
Update PET checkpoint format
#399
abmazitov
closed
1 day ago
0
Utility update for generic targets
#398
frostedoyster
opened
6 days ago
0
best_val_mae_both_model is not written if do_forces = MLIP_SETTINGS.USE_FORCES = False
#397
DavideTisi
opened
6 days ago
3
PET checkpoint and models are not suitable for distribution
#396
abmazitov
closed
1 day ago
1
added a Legend of the definitions showed in the logger
#395
DavideTisi
closed
5 days ago
1
training with pet only on energies
#394
DavideTisi
opened
1 week ago
8
Disable rascaline intersphinx
#393
frostedoyster
closed
1 week ago
1
Rascaline -> featomic renaming
#392
frostedoyster
opened
1 week ago
3
Only save config from main process
#391
frostedoyster
closed
1 week ago
0
Download from HuggingFace with private token
#390
frostedoyster
closed
1 day ago
7
"Adding a new architecture" is a bit outdated, as well as the corresponding PR instructions
#389
frostedoyster
opened
1 week ago
0
Add `nanopet` architecture
#388
frostedoyster
opened
1 week ago
0
Allow user-facing shortcuts for architecture parameters
#387
frostedoyster
opened
1 week ago
2
Adapt models to handle generic targets
#386
frostedoyster
closed
1 day ago
2
Add more loss types and options
#385
frostedoyster
closed
1 week ago
1
Remove PET from package tests
#384
frostedoyster
closed
6 hours ago
1
Remove architecture from `mtt export`
#383
frostedoyster
closed
6 hours ago
1
Update to `metatensor-torch` 0.6.1
#382
frostedoyster
closed
2 weeks ago
2
Fix device for checkpoint loading
#381
frostedoyster
closed
2 weeks ago
1
Automatic parameter selection
#380
frostedoyster
opened
2 weeks ago
0
Add LoRA fine-tuning for PET
#379
abmazitov
closed
2 weeks ago
0
Option for dumping training/test/val split
#378
HannaTuerk
opened
3 weeks ago
1
Repair LAMMPS-GAP interface
#377
abmazitov
closed
3 weeks ago
2
Generic readers
#376
frostedoyster
closed
5 days ago
3
Restart also does warmup?
#375
HannaTuerk
closed
2 weeks ago
1
added architecture
#374
DavideTisi
closed
2 weeks ago
5
Upgrade to `metatensor-torch` 0.6.0
#373
frostedoyster
closed
3 weeks ago
0
GAP default_hypers are outdated
#372
ppegolo
closed
2 weeks ago
3
Faster ASE NL filtering and remove `vesin` checks
#371
frostedoyster
closed
4 weeks ago
0
Add example `TensorMap` layout to `TargetInfo`
#370
frostedoyster
closed
2 weeks ago
2
Also save models in the `outputs/` directory
#369
frostedoyster
closed
3 weeks ago
0
PET saves intermediate history_{epoch}.pickle
#368
HannaTuerk
closed
3 weeks ago
1
Adding total energies to the output during mtt eval
#367
abmazitov
closed
1 month ago
0
Energies per atom are written to the `output.xyz` instead of full energies
#366
abmazitov
closed
1 month ago
0
Print learning rate decreases
#365
frostedoyster
closed
1 month ago
0
A design for more generic targets
#364
frostedoyster
opened
1 month ago
0
Automatic continuation
#363
frostedoyster
closed
1 month ago
0
"Automatic" continuation
#362
frostedoyster
closed
4 weeks ago
0
Add MAE logging
#361
frostedoyster
closed
1 month ago
1
Error in multi-GPU training with PET
#360
frostedoyster
closed
2 weeks ago
1
Warm up before calculating timings
#359
frostedoyster
closed
1 month ago
0
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