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v0.4.1: Add r2SCAN model support and update documentation

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@bowen-bd bowen-bd released this 22 Sep 20:02
· 7 commits to main since this release

What's New in v0.4.1

馃殌 New Features

  • r2SCAN Model Support: Added support for loading r2SCAN transfer learning models via CHGNet.load('r2scan')
  • Enhanced Documentation: Updated README with detailed pretrained models section

馃敡 Improvements

  • Model Loading: CHGNet.load() now supports:
    • CHGNet.load() - Latest MPtrj-pretrained CHGNet (0.3.0)
    • CHGNet.load('0.2.0') - Deprecated MPtrj version for backward compatibility
    • CHGNet.load('r2scan') - R2SCAN level model transfer learned from MP-R2SCAN dataset
  • CI Improvements: Fixed wandb hostname issues in GitHub Actions
  • Documentation: Added code examples and references to MatGL/MatPES models

馃摎 Documentation Updates

  • Added comprehensive pretrained models section to README
  • Included usage examples for different model versions
  • Added reference to MatGL/MatPES models for non-ground-state calculations
  • r2SCAN Model Details: See r2SCAN model documentation for detailed information about the R2SCAN transfer learning model

馃悰 Bug Fixes

  • Fixed wandb hostname length issues in CI environment
  • Improved error handling in model loading functions
  • Fixed r2SCAN model is_intensive attribute: Set to True for correct behavior

馃摉 r2SCAN Model Information

The r2SCAN model is a transfer learning model fine-tuned from CHGNet v0.3.0 on the MP-r2SCAN dataset. For detailed information about model parameters, training configuration, and performance metrics, please refer to the r2SCAN model documentation.