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 | P21 (4) | 9.654 | 6.329 | 13.494 | 90.00 | 103.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.508 | 6.340 | 13.382 | 90.00 | 105.06 | 90.00 | -545.216 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 9.494 | 6.146 | 13.231 | 90.00 | 103.77 | 90.00 | -54044.947 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21 (4) | 9.662 | 6.333 | 13.501 | 90.00 | 103.61 | 90.00 | -543.209 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 9.429 | 6.212 | 13.593 | 90.00 | 105.18 | 90.00 | -545.098 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.428 | 6.072 | 13.441 | 90.00 | 103.87 | 90.00 | -54044.931 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 9.532 | 6.186 | 13.723 | 90.00 | 103.15 | 90.00 | -543.162 eV | 0.91% | 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.