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 | P212121 (19) | 6.493 | 8.293 | 35.271 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.386 | 8.190 | 34.161 | 90.00 | 90.00 | 90.00 | -1233.995 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 6.424 | 8.058 | 34.581 | 90.00 | 90.00 | 90.00 | -145434.998 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 6.495 | 8.295 | 35.285 | 90.00 | 90.00 | 90.00 | -1230.446 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.271 | 8.279 | 34.229 | 90.00 | 90.00 | 90.00 | -1234.048 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.290 | 8.150 | 34.643 | 90.00 | 90.00 | 90.00 | -145434.884 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.377 | 8.283 | 35.085 | 90.00 | 90.00 | 90.00 | -1230.433 eV | 0.41% | 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.