# DFT energy prediction on KIM Si Source: [DFT energy prediction on KIM Si]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:27.095Z Evaluation of models on predicting DFT energy properties using the KIM Si dataset, measured using Mean Absolute Error (MAE) at configuration and atom levels. A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage. | Scope | Recorded value | | --- | --- | | Task | DFT energy prediction | | Dataset (including any stated split) | KIM Si | | Metric | MAE (Config Level) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 17 of 17 | | Coverage | All results currently returned for this benchmark | Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol. ## Metrics - [MAE (Config Level)](): Lower is better; unit: SCALAR. - [MAE (Atom Level)](): Lower is better; unit: SCALAR. - [Improvement](): Higher is better; unit: SCALAR. ## Recorded results | Method | MAE (Config Level) | Result date | Report paper | | --- | --- | --- | --- | | SchNet | 0.3719 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.4015 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.4034 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.4651 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.4691 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.4805 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.5024 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.5138 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.5307 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.5595 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.5717 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 0.7435 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 0.7476 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.7706 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 0.8457 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 0.9314 | Not recorded | 68fa42b71e209131ce90470d | | Best EIP | 1.6326 | Not recorded | 68fa42b71e209131ce90470d | ### SchNet MAE (Config Level): 0.3719. Result ID: 698b99867a967eddb76fed70. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### SchNet MAE (Config Level): 0.4015. Result ID: 698b99867a967eddb76fed6e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### SchNet MAE (Config Level): 0.4034. Result ID: 698b99867a967eddb76fed6f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### GemNet MAE (Config Level): 0.4651. Result ID: 698b99867a967eddb76fed78. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### GemNet MAE (Config Level): 0.4691. Result ID: 698b99867a967eddb76fed76. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### SchNet MAE (Config Level): 0.4805. Result ID: 698b99867a967eddb76fed6d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### GemNet MAE (Config Level): 0.5024. Result ID: 698b99867a967eddb76fed77. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### GemNet MAE (Config Level): 0.5138. Result ID: 698b99867a967eddb76fed75. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### SOAPNet MAE (Config Level): 0.5307. Result ID: 698b99867a967eddb76fed6c. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### SOAPNet MAE (Config Level): 0.5595. Result ID: 698b99867a967eddb76fed6a. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### SOAPNet MAE (Config Level): 0.5717. Result ID: 698b99867a967eddb76fed6b. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### CGCNN MAE (Config Level): 0.7435. Result ID: 698b99867a967eddb76fed74. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### CGCNN MAE (Config Level): 0.7476. Result ID: 698b99867a967eddb76fed72. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### SOAPNet MAE (Config Level): 0.7706. Result ID: 698b99867a967eddb76fed69. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### CGCNN MAE (Config Level): 0.8457. Result ID: 698b99867a967eddb76fed73. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### CGCNN MAE (Config Level): 0.9314. Result ID: 698b99867a967eddb76fed71. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### Best EIP MAE (Config Level): 1.6326. Result ID: 698b99867a967eddb76fed68. [Reporting paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.