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) | 15.582 | 9.951 | 7.919 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.567 | 9.461 | 7.532 | 90.00 | 95.54 | 90.00 | -847.156 eV | 1.80% | Download CIF |
| MACE-OFF | Cc (9) | 15.114 | 9.408 | 7.701 | 90.00 | 97.84 | 90.00 | -81155.477 kJ/mol | 1.93% | Download CIF |
| UMA Best | Cc (9) | 15.535 | 9.965 | 7.814 | 90.00 | 96.71 | 90.00 | -843.097 eV | 0.33% | Download CIF |
| GAFF+MACE | Cc (9) | 15.472 | 9.191 | 7.786 | 90.00 | 96.31 | 90.00 | -847.122 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.224 | 9.188 | 7.965 | 90.00 | 98.00 | 90.00 | -81155.474 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | Cc (9) | 15.579 | 9.571 | 8.073 | 90.00 | 97.17 | 90.00 | -843.028 eV | 0.97% | 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.