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 | P2/c (13) | 9.231 | 14.496 | 12.631 | 90.00 | 130.33 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 8.614 | 14.341 | 12.362 | 90.00 | 125.80 | 90.00 | -848.184 eV | 2.07% | Download CIF |
| MACE-OFF | P2/c (13) | 9.131 | 14.338 | 12.347 | 90.00 | 130.50 | 90.00 | -117990.222 kJ/mol | 0.75% | Download CIF |
| UMA Best | P2/c (13) | 9.220 | 14.460 | 12.609 | 90.00 | 130.21 | 90.00 | -845.790 eV | 0.10% | Download CIF |
| GAFF+MACE | P2/c (13) | 8.606 | 14.323 | 12.363 | 90.00 | 125.68 | 90.00 | -848.185 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 9.129 | 14.211 | 12.390 | 90.00 | 130.09 | 90.00 | -117990.177 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P2/c (13) | 9.135 | 14.243 | 12.680 | 90.00 | 129.00 | 90.00 | -845.728 eV | 0.65% | 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.