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) | 7.553 | 6.423 | 20.080 | 90.00 | 93.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.350 | 6.359 | 20.135 | 90.00 | 93.21 | 90.00 | -631.099 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 7.445 | 6.290 | 19.899 | 90.00 | 93.81 | 90.00 | -76814.975 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 7.558 | 6.425 | 20.102 | 90.00 | 93.11 | 90.00 | -629.310 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.916 | 6.355 | 20.921 | 90.00 | 94.19 | 90.00 | -631.130 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.119 | 6.261 | 20.414 | 90.00 | 94.95 | 90.00 | -76814.957 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 7.257 | 6.448 | 20.655 | 90.00 | 94.22 | 90.00 | -629.294 eV | 1.30% | 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.