# DFT energy prediction on AgAu Source: [DFT energy prediction on AgAu]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:27.124Z Evaluation of models on predicting DFT energy properties using the AgAu 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) | AgAu | | Metric | MAE (Config, eV) | | 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, eV)](): Lower is better; unit: SCALAR. - [MAE (Atom, eV/atom)](): Lower is better; unit: SCALAR. - [Improvement](): Higher is better; unit: SCALAR. ## Recorded results | Method | MAE (Config, eV) | Result date | Report paper | | --- | --- | --- | --- | | SchNet | 0.3353 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.3496 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.3858 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.3962 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.5057 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.5067 | Not recorded | 68fa42b71e209131ce90470d | | SOAPNet | 0.5422 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.6074 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.6815 | Not recorded | 68fa42b71e209131ce90470d | | SchNet | 0.729 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.8381 | Not recorded | 68fa42b71e209131ce90470d | | GemNet | 0.9257 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 1.3857 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 1.4377 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 1.6065 | Not recorded | 68fa42b71e209131ce90470d | | CGCNN | 1.6683 | Not recorded | 68fa42b71e209131ce90470d | | Best EIP | 4.4587 | Not recorded | 68fa42b71e209131ce90470d | ### SchNet MAE (Config, eV): 0.3353. Result ID: 698b99867a967eddb76fed8d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### SchNet MAE (Config, eV): 0.3496. Result ID: 698b99867a967eddb76fed8e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### SOAPNet MAE (Config, eV): 0.3858. Result ID: 698b99867a967eddb76fed8a. [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, eV): 0.3962. Result ID: 698b99867a967eddb76fed89. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### GemNet MAE (Config, eV): 0.5057. Result ID: 698b99867a967eddb76fed95. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":true}. This record does not assert independent reproduction. ### SOAPNet MAE (Config, eV): 0.5067. Result ID: 698b99867a967eddb76fed88. [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, eV): 0.5422. Result ID: 698b99867a967eddb76fed87. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### GemNet MAE (Config, eV): 0.6074. Result ID: 698b99867a967eddb76fed96. [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, eV): 0.6815. Result ID: 698b99867a967eddb76fed8c. [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, eV): 0.729. Result ID: 698b99867a967eddb76fed8b. [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, eV): 0.8381. Result ID: 698b99867a967eddb76fed94. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### GemNet MAE (Config, eV): 0.9257. Result ID: 698b99867a967eddb76fed93. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Label Augmentation":false,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### CGCNN MAE (Config, eV): 1.3857. Result ID: 698b99867a967eddb76fed92. [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, eV): 1.4377. Result ID: 698b99867a967eddb76fed91. [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, eV): 1.6065. Result ID: 698b99867a967eddb76fed90. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Label Augmentation":true,"Multi-task Pretraining":false}. This record does not assert independent reproduction. ### CGCNN MAE (Config, eV): 1.6683. Result ID: 698b99867a967eddb76fed8f. [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, eV): 4.4587. Result ID: 698b99867a967eddb76fed86. [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.