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) | 6.529 | 10.988 | 8.697 | 90.00 | 124.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.276 | 9.568 | 9.450 | 90.00 | 122.99 | 90.00 | -353.286 eV | 4.38% | Download CIF |
| MACE-OFF | P21/c (14) | 6.301 | 11.292 | 8.460 | 90.00 | 122.88 | 90.00 | -65167.367 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 6.606 | 11.092 | 8.795 | 90.00 | 124.46 | 90.00 | -349.147 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.295 | 9.638 | 9.408 | 90.00 | 122.98 | 90.00 | -353.262 eV | 4.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.442 | 11.575 | 8.386 | 90.00 | 124.00 | 90.00 | -65167.253 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 6.602 | 11.293 | 7.355 | 90.00 | 103.32 | 90.00 | -349.139 eV | 5.18% | 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.