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) | 6.204 | 10.247 | 11.602 | 90.00 | 90.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.025 | 10.297 | 11.580 | 90.00 | 90.14 | 90.00 | -488.509 eV | 0.59% | Download CIF |
| MACE-OFF | P21 (4) | 6.082 | 9.913 | 11.291 | 90.00 | 92.93 | 90.00 | -58962.596 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21 (4) | 6.210 | 10.258 | 11.609 | 90.00 | 90.25 | 90.00 | -486.395 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.508 | 10.276 | 12.630 | 90.00 | 91.10 | 90.00 | -488.518 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.818 | 10.252 | 11.485 | 90.00 | 92.03 | 90.00 | -58962.315 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 6.025 | 10.598 | 11.460 | 90.00 | 94.79 | 90.00 | -486.269 eV | 1.69% | 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.