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) | 10.340 | 14.172 | 11.996 | 90.00 | 106.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.166 | 13.824 | 11.629 | 90.00 | 107.93 | 90.00 | -1108.139 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 10.260 | 13.740 | 11.687 | 90.00 | 106.59 | 90.00 | -128769.745 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 10.261 | 13.946 | 11.870 | 90.00 | 106.62 | 90.00 | -1101.852 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.216 | 13.699 | 11.693 | 90.00 | 108.51 | 90.00 | -1108.152 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.260 | 13.481 | 11.711 | 90.00 | 106.59 | 90.00 | -128769.780 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.288 | 13.826 | 11.937 | 90.00 | 106.96 | 90.00 | -1101.827 eV | 0.61% | 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.