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 | P41212 (92) | 10.934 | 10.934 | 34.975 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 10.732 | 10.732 | 34.457 | 90.00 | 90.00 | 90.00 | -2719.071 eV | 0.86% | Download CIF |
| MACE-OFF | P41212 (92) | 10.839 | 10.839 | 34.180 | 90.00 | 90.00 | 90.00 | -319456.523 kJ/mol | 0.67% | Download CIF |
| UMA Best | P41212 (92) | 10.894 | 10.894 | 34.822 | 90.00 | 90.00 | 90.00 | -2706.368 eV | 0.19% | Download CIF |
| GAFF+MACE | P41212 (92) | 10.711 | 10.711 | 34.464 | 90.00 | 90.00 | 90.00 | -2719.032 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 10.763 | 10.763 | 33.201 | 90.00 | 90.00 | 90.00 | -319457.005 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P41212 (92) | 10.815 | 10.815 | 34.754 | 90.00 | 90.00 | 90.00 | -2706.079 eV | 0.47% | 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.