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) | 12.836 | 6.328 | 17.304 | 90.00 | 100.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.661 | 6.328 | 17.139 | 90.00 | 100.67 | 90.00 | -938.252 eV | 0.39% | Download CIF |
| MACE-OFF | P21 (4) | 12.361 | 6.194 | 17.236 | 90.00 | 101.82 | 90.00 | -104116.545 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 12.839 | 6.330 | 17.316 | 90.00 | 100.76 | 90.00 | -932.696 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 12.020 | 6.552 | 17.200 | 90.00 | 102.68 | 90.00 | -938.183 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.002 | 6.230 | 17.456 | 90.00 | 102.55 | 90.00 | -104116.573 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 12.308 | 6.437 | 17.616 | 90.00 | 102.12 | 90.00 | -932.653 eV | 1.40% | 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.