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 | Cc (9) | 11.606 | 25.870 | 6.787 | 90.00 | 116.22 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.585 | 24.851 | 6.604 | 90.00 | 116.65 | 90.00 | -1193.546 eV | 1.18% | Download CIF |
| MACE-OFF | Cc (9) | 11.463 | 25.134 | 6.562 | 90.00 | 117.00 | 90.00 | -129022.004 kJ/mol | 1.30% | Download CIF |
| UMA Best | Cc (9) | 11.585 | 25.751 | 6.683 | 90.00 | 115.88 | 90.00 | -1187.562 eV | 0.39% | Download CIF |
| GAFF+MACE | Cc (9) | 11.645 | 24.943 | 6.576 | 90.00 | 117.41 | 90.00 | -1193.521 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.484 | 25.447 | 6.475 | 90.00 | 117.41 | 90.00 | -129021.995 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Cc (9) | 11.600 | 25.938 | 6.624 | 90.00 | 117.10 | 90.00 | -1187.567 eV | 0.53% | 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.