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 | Pnma (62) | 15.705 | 19.028 | 8.456 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 15.852 | 18.888 | 8.490 | 90.00 | 90.00 | 90.00 | -1510.204 eV | 0.35% | Download CIF |
| MACE-OFF | Pnma (62) | 16.095 | 19.156 | 8.508 | 90.00 | 90.00 | 90.00 | -281988.956 kJ/mol | 0.63% | Download CIF |
| UMA | Pnma (62) | 16.032 | 19.365 | 8.536 | 90.00 | 90.00 | 90.00 | -1508.221 eV | 0.80% | Download CIF |
| GAFF+MACE | Pnma (62) | 15.323 | 19.453 | 8.413 | 90.00 | 90.00 | 90.00 | -1509.704 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 15.757 | 19.492 | 8.620 | 90.00 | 90.00 | 90.00 | -281988.802 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pnma (62) | 15.890 | 19.562 | 8.590 | 90.00 | 90.00 | 90.00 | -1508.220 eV | 0.93% | 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.