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) | 12.541 | 12.206 | 12.515 | 90.00 | 95.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.362 | 11.901 | 12.187 | 90.00 | 96.95 | 90.00 | -1302.880 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 12.045 | 12.016 | 12.242 | 90.00 | 94.96 | 90.00 | -135732.449 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 12.517 | 12.183 | 12.495 | 90.00 | 95.77 | 90.00 | -1296.079 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.960 | 11.862 | 11.843 | 90.00 | 98.59 | 90.00 | -1302.976 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.160 | 12.092 | 12.025 | 90.00 | 96.58 | 90.00 | -135732.352 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.947 | 11.938 | 12.198 | 90.00 | 98.39 | 90.00 | -1295.949 eV | 1.57% | 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.