v0.3.1 Merry Christmas🎄!

What's Changed

• Shallow ensemble as an uncertainty quantification method by @Benzoin96485 in #57
• Cleaner and faster active learning by @Benzoin96485 in #59

Full Changelog: v0.3...v0.3.1

v0.3

What's Changed

• MACE as an external FF by @Benzoin96485 in #46
• NequiP as an external FF by @Benzoin96485 in #51
• XPaiNN as an external FF by @Benzoin96485 in #52
• LEFTNet with charge prediction by @Benzoin96485 in #55
• Simulation, active learning and resume bug fixes, new readme, and better docstring in config files by @Benzoin96485 in #56

Full Changelog: v0.2.2...v0.3

v0.2.2

What's Changed

• More stable and resume from checkpoint for active learning iteration by @Benzoin96485 in #44

Full Changelog: v0.2.1...v0.2.2

v0.2.1

What's Changed

• Torch scatter implementation of segment sum by @Benzoin96485 in #40
• torch scatter acceleration options and bug fixes in active learning and ema state dict loading by @Benzoin96485 in #41

Full Changelog: v0.2...v0.2.1

v0.2

What's Changed

• EMA checkpoint, committee training by @Benzoin96485 in #37
• Active learning with a withheld set by @Benzoin96485 in #38

Full Changelog: v0.1.3...v0.2

v0.1.3

What's Changed

• NVT Simulation by @Benzoin96485 in #33

Full Changelog: v0.1.2...v0.1.3

v0.1.2

What's Changed

• Memory-and-disk-friendly data processing for extremely large dataset by @Benzoin96485 in #29

Full Changelog: v0.1.1...v0.1.2

v0.1.1

What's Changed

• Add pretrained model path in configuration files, support training on datasets with molecules of different sizes, clean imports, add recommended environment and dependencies to the readme and setup.py @Benzoin96485 in #28

Full Changelog: v0.1...v0.1.1

v0.1: The first release!

PhysNet and SpookyNet are in Enerzyme!

• Highly flexible configuration file for you to try different architectures -- even a mixture of two models.
• Using memory mapping file like npz or hdf5 for extremely big dataset.
• MLFF cluster scan.
• On-the-fly energy decomposition monitor.

Back up for initial version

Merge pull request #5 from Benzoin96485/setuptools

Setuptools installation