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/c (14) | 7.580 | 30.052 | 8.366 | 90.00 | 103.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.511 | 29.635 | 8.330 | 90.00 | 103.97 | 90.00 | -1290.440 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.613 | 29.597 | 8.338 | 90.00 | 103.79 | 90.00 | -145514.428 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 7.585 | 30.079 | 8.373 | 90.00 | 103.60 | 90.00 | -1284.592 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.521 | 29.546 | 8.297 | 90.00 | 103.61 | 90.00 | -1290.440 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.758 | 29.687 | 8.071 | 90.00 | 101.26 | 90.00 | -145514.363 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.750 | 30.129 | 8.198 | 90.00 | 100.85 | 90.00 | -1284.455 eV | 1.01% | 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.