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 | P212121 (19) | 6.209 | 7.251 | 42.210 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.148 | 7.024 | 40.402 | 90.00 | 90.00 | 90.00 | -1265.308 eV | 1.40% | Download CIF |
| MACE-OFF | P212121 (19) | 5.927 | 6.952 | 41.763 | 90.00 | 90.00 | 90.00 | -131577.786 kJ/mol | 1.62% | Download CIF |
| UMA Best | P212121 (19) | 6.196 | 7.236 | 42.144 | 90.00 | 90.00 | 90.00 | -1256.573 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.216 | 7.004 | 40.047 | 90.00 | 90.00 | 90.00 | -1265.343 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.070 | 6.915 | 41.129 | 90.00 | 90.00 | 90.00 | -131577.727 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.231 | 7.121 | 41.492 | 90.00 | 90.00 | 90.00 | -1256.484 eV | 0.64% | 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.