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) | 10.387 | 11.922 | 15.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.275 | 11.751 | 15.620 | 90.00 | 90.00 | 90.00 | -1290.962 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 10.331 | 11.751 | 15.184 | 90.00 | 90.00 | 90.00 | -127095.394 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 10.390 | 11.924 | 15.725 | 90.00 | 90.00 | 90.00 | -1285.048 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.392 | 11.525 | 15.586 | 90.00 | 90.00 | 90.00 | -1290.922 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.594 | 11.572 | 15.015 | 90.00 | 90.00 | 90.00 | -127095.428 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.602 | 11.780 | 15.480 | 90.00 | 90.00 | 90.00 | -1284.764 eV | 0.80% | 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.