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) | 5.679 | 14.744 | 20.232 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.509 | 14.615 | 19.968 | 90.00 | 90.00 | 90.00 | -1124.261 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 5.476 | 14.707 | 20.114 | 90.00 | 90.00 | 90.00 | -124738.415 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 5.590 | 14.665 | 20.195 | 90.00 | 90.00 | 90.00 | -1122.394 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.549 | 14.448 | 19.820 | 90.00 | 90.00 | 90.00 | -1124.252 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.509 | 14.515 | 19.735 | 90.00 | 90.00 | 90.00 | -124738.535 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.646 | 14.542 | 20.052 | 90.00 | 90.00 | 90.00 | -1122.361 eV | 0.47% | 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.