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) | 3.801 | 11.694 | 16.276 | 90.00 | 94.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.767 | 11.522 | 15.937 | 90.00 | 95.25 | 90.00 | -493.657 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 3.745 | 11.281 | 16.267 | 90.00 | 96.62 | 90.00 | -76310.442 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 3.802 | 11.701 | 16.284 | 90.00 | 94.53 | 90.00 | -491.026 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.758 | 11.412 | 16.076 | 90.00 | 98.95 | 90.00 | -493.687 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.757 | 11.231 | 16.245 | 90.00 | 95.91 | 90.00 | -76310.443 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.728 | 11.784 | 16.364 | 90.00 | 92.63 | 90.00 | -491.000 eV | 0.71% | 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.