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) | 9.494 | 18.829 | 11.492 | 90.00 | 96.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.149 | 18.418 | 11.134 | 90.00 | 94.92 | 90.00 | -1387.702 eV | 1.60% | Download CIF |
| MACE-OFF | P21 (4) | 9.545 | 18.223 | 10.915 | 90.00 | 97.22 | 90.00 | -155423.366 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 9.493 | 18.823 | 11.489 | 90.00 | 96.18 | 90.00 | -1381.127 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.162 | 18.180 | 11.198 | 90.00 | 94.28 | 90.00 | -1387.724 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.521 | 18.290 | 10.906 | 90.00 | 97.30 | 90.00 | -155423.387 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21 (4) | 9.487 | 18.267 | 11.472 | 90.00 | 95.48 | 90.00 | -1381.004 eV | 0.60% | 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.