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) | 15.090 | 8.968 | 7.764 | 90.00 | 97.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.920 | 8.694 | 7.546 | 90.00 | 98.08 | 90.00 | -647.882 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 14.881 | 8.921 | 7.470 | 90.00 | 99.00 | 90.00 | -86727.525 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 15.102 | 8.979 | 7.763 | 90.00 | 97.68 | 90.00 | -647.433 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.101 | 8.880 | 7.777 | 90.00 | 91.87 | 90.00 | -647.078 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.771 | 9.006 | 7.947 | 90.00 | 90.25 | 90.00 | -86727.117 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.550 | 9.164 | 7.820 | 90.00 | 90.55 | 90.00 | -646.945 eV | 1.74% | 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.