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) | 10.533 | 8.152 | 19.896 | 90.00 | 94.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.388 | 8.116 | 20.085 | 90.00 | 95.42 | 90.00 | -1174.631 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.477 | 8.055 | 19.651 | 90.00 | 94.51 | 90.00 | -141122.008 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 10.573 | 8.189 | 19.998 | 90.00 | 94.76 | 90.00 | -1171.915 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.408 | 7.990 | 20.351 | 90.00 | 95.47 | 90.00 | -1174.612 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.410 | 8.045 | 19.584 | 90.00 | 94.40 | 90.00 | -141122.046 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.560 | 8.104 | 20.247 | 90.00 | 94.81 | 90.00 | -1171.875 eV | 0.45% | 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.