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 | P-1 (2) | 9.844 | 11.183 | 14.390 | 87.44 | 77.57 | 72.74 | - | - | Download CIF |
| MACE | P-1 (2) | 10.091 | 10.146 | 14.376 | 87.86 | 74.88 | 72.54 | -983.268 eV | 2.29% | Download CIF |
| MACE-OFF | P-1 (2) | 9.717 | 10.997 | 14.224 | 86.42 | 76.39 | 72.63 | -118490.379 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 9.836 | 11.181 | 14.381 | 87.48 | 77.39 | 72.66 | -981.281 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.773 | 11.522 | 13.352 | 86.52 | 81.19 | 65.09 | -983.234 eV | 2.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.548 | 11.523 | 13.762 | 87.30 | 81.52 | 66.95 | -118490.314 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.659 | 11.669 | 14.063 | 88.43 | 81.69 | 67.33 | -981.192 eV | 2.39% | 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.