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) | 6.523 | 10.880 | 8.704 | 90.00 | 124.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.276 | 9.563 | 9.454 | 90.00 | 123.00 | 90.00 | -353.286 eV | 4.24% | Download CIF |
| MACE-OFF | P21/c (14) | 6.301 | 11.291 | 8.459 | 90.00 | 122.90 | 90.00 | -65167.367 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 6.624 | 11.032 | 8.832 | 90.00 | 124.62 | 90.00 | -349.148 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.286 | 9.600 | 9.434 | 90.00 | 122.91 | 90.00 | -353.273 eV | 4.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.442 | 11.553 | 8.382 | 90.00 | 124.07 | 90.00 | -65167.248 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21 (4) | 6.602 | 11.296 | 7.354 | 90.00 | 103.32 | 90.00 | -349.139 eV | 5.40% | 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.