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) | 8.778 | 13.299 | 15.042 | 106.26 | 95.44 | 93.71 | - | - | Download CIF |
| MACE | P-1 (2) | 8.774 | 12.812 | 15.196 | 104.90 | 94.25 | 93.53 | -1152.655 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.655 | 13.130 | 14.895 | 105.94 | 95.15 | 94.33 | -140997.983 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 8.789 | 13.311 | 15.051 | 106.28 | 95.48 | 93.69 | -1147.847 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.397 | 13.517 | 15.946 | 111.48 | 97.64 | 91.52 | -1152.559 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.555 | 13.399 | 15.413 | 110.44 | 97.60 | 92.21 | -140997.725 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.617 | 13.608 | 15.790 | 111.05 | 98.73 | 91.51 | -1147.573 eV | 2.47% | 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.