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) | 9.231 | 10.573 | 22.284 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.130 | 10.434 | 22.217 | 90.00 | 90.00 | 90.00 | -1385.923 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 9.097 | 10.290 | 21.730 | 90.00 | 90.00 | 90.00 | -143590.977 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 9.237 | 10.511 | 22.203 | 90.00 | 90.00 | 90.00 | -1381.142 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.823 | 10.261 | 22.744 | 90.00 | 90.00 | 90.00 | -1386.039 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.731 | 10.331 | 22.307 | 90.00 | 90.00 | 90.00 | -143590.743 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.849 | 10.437 | 22.526 | 90.00 | 90.00 | 90.00 | -1380.615 eV | 1.08% | 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.