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/c (14) | 13.770 | 7.385 | 24.602 | 90.00 | 97.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.728 | 7.387 | 24.543 | 90.00 | 97.71 | 90.00 | -1690.738 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 13.621 | 7.328 | 24.532 | 90.00 | 97.70 | 90.00 | -193260.594 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 13.772 | 7.386 | 24.608 | 90.00 | 97.70 | 90.00 | -1686.207 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.491 | 7.445 | 24.494 | 90.00 | 97.11 | 90.00 | -1690.760 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.236 | 7.322 | 24.496 | 90.00 | 96.63 | 90.00 | -193260.762 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.636 | 7.413 | 24.566 | 90.00 | 96.56 | 90.00 | -1686.226 eV | 0.35% | 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.