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) | 3.897 | 20.470 | 7.447 | 90.00 | 90.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.906 | 20.362 | 7.320 | 90.00 | 90.01 | 90.00 | -416.710 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 3.886 | 20.230 | 7.409 | 90.00 | 90.23 | 90.00 | -49708.338 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21 (4) | 3.887 | 20.446 | 7.417 | 90.00 | 90.29 | 90.00 | -415.071 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 3.972 | 20.190 | 7.284 | 90.00 | 90.26 | 90.00 | -416.687 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.938 | 19.843 | 7.395 | 90.00 | 91.05 | 90.00 | -49708.336 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21 (4) | 3.885 | 20.229 | 7.465 | 90.00 | 90.58 | 90.00 | -415.051 eV | 0.30% | 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.