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) | 5.509 | 8.225 | 11.002 | 90.00 | 96.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.145 | 8.251 | 9.585 | 90.00 | 96.16 | 90.00 | -297.216 eV | 3.32% | Download CIF |
| MACE-OFF | P21/c (14) | 5.144 | 7.089 | 9.026 | 90.00 | 109.74 | 90.00 | -28495.275 kJ/mol | 7.67% | Download CIF |
| UMA Best | P21/c (14) | 5.521 | 8.209 | 11.039 | 90.00 | 96.02 | 90.00 | -296.484 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.364 | 8.012 | 10.469 | 90.00 | 93.98 | 90.00 | -296.961 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.310 | 8.032 | 10.315 | 90.00 | 95.65 | 90.00 | -28921.262 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.458 | 8.279 | 10.975 | 90.00 | 96.57 | 90.00 | -296.439 eV | 0.36% | 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.