| Theoretische Chemie, Ruhr-Universität Bochum, Germany, www.theochem.ruhr-uni-bochum.de |
| Homepage of the Behler group |
| structures | RMSE (eV/atom) | |
|---|---|---|
| Training Set | 54000 | 4.0 |
| Test Set | 6000 | 4.9 |
| cubic diamond | hexagonal graphite | DFT | NN | Exp. | DFT | NN | Exp. |
|---|---|---|---|---|---|---|
| a (Ang) | 3.570 | 3.569 | 3.567 | 2.467 | 2.467 | 2.461 |
| c (Ang) | --- | --- | --- | 6.815 | 6.688 | 6.705 |
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Comparison of the Neural Network and DFT energy vs. volume curves for carbon in the diamond and the graphite structure.
Comparison of the Neural Network and DFT energies for several graphite-like structures extracted from a MD simulation at 2000 K.
| Homepage of the Behler group | |
| Theoretische Chemie, Ruhr-Universität Bochum, Germany, www.theochem.ruhr-uni-bochum.de | |
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