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 | P21 (4) | 8.682 | 10.285 | 9.624 | 90.00 | 111.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.599 | 10.163 | 9.603 | 90.00 | 110.96 | 90.00 | -583.398 eV | 0.42% | Download CIF |
| MACE-OFF | P21 (4) | 8.555 | 10.055 | 9.498 | 90.00 | 111.05 | 90.00 | -54374.531 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 8.687 | 10.293 | 9.632 | 90.00 | 111.20 | 90.00 | -581.151 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.617 | 10.321 | 9.454 | 90.00 | 111.54 | 90.00 | -583.358 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.521 | 10.175 | 9.409 | 90.00 | 111.07 | 90.00 | -54374.510 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21 (4) | 8.669 | 10.451 | 9.508 | 90.00 | 111.84 | 90.00 | -581.097 eV | 0.55% | 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.