HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P1 (1) | 8.515 | 9.800 | 13.522 | 87.91 | 79.19 | 87.99 | - | - | Download CIF |
| MACE | P1 (1) | 8.218 | 9.872 | 13.196 | 88.48 | 77.87 | 88.48 | -713.385 eV | 1.33% | Download CIF |
| MACE-OFF | P1 (1) | 8.418 | 9.585 | 13.271 | 87.72 | 78.88 | 88.23 | -82217.119 kJ/mol | 0.93% | Download CIF |
| UMA Best | P1 (1) | 8.515 | 9.803 | 13.522 | 87.90 | 79.17 | 87.98 | -710.087 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 8.116 | 9.973 | 13.480 | 85.61 | 77.58 | 88.42 | -713.299 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.295 | 9.671 | 13.501 | 85.06 | 78.65 | 88.57 | -82217.108 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P1 (1) | 8.340 | 9.894 | 13.699 | 85.27 | 78.52 | 88.39 | -710.056 eV | 1.07% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.