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) | 9.756 | 18.571 | 12.320 | 90.00 | 121.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.627 | 18.072 | 12.117 | 90.00 | 121.12 | 90.00 | -1270.033 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 9.559 | 18.224 | 11.987 | 90.00 | 121.29 | 90.00 | -145109.471 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 9.758 | 18.571 | 12.320 | 90.00 | 121.37 | 90.00 | -1264.158 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.684 | 17.389 | 12.014 | 90.00 | 119.59 | 90.00 | -1269.988 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.527 | 18.343 | 11.855 | 90.00 | 120.95 | 90.00 | -145109.428 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.436 | 19.087 | 12.218 | 90.00 | 118.71 | 90.00 | -1263.670 eV | 1.39% | 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.