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) | 7.564 | 15.725 | 18.913 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.270 | 15.710 | 18.633 | 90.00 | 90.00 | 90.00 | -1491.283 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 7.483 | 15.662 | 18.920 | 90.00 | 90.00 | 90.00 | -161995.491 kJ/mol | 0.25% | Download CIF |
| UMA Best | P212121 (19) | 7.566 | 15.731 | 18.922 | 90.00 | 90.00 | 90.00 | -1487.235 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.189 | 15.612 | 18.665 | 90.00 | 90.00 | 90.00 | -1491.334 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.169 | 15.705 | 19.305 | 90.00 | 90.00 | 90.00 | -161995.589 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.232 | 15.884 | 19.508 | 90.00 | 90.00 | 90.00 | -1487.162 eV | 1.42% | 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.