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 | Cc (9) | 16.056 | 13.068 | 11.575 | 90.00 | 122.42 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.799 | 12.775 | 11.445 | 90.00 | 122.17 | 90.00 | -1342.732 eV | 0.85% | Download CIF |
| MACE-OFF | Cc (9) | 15.266 | 12.969 | 11.131 | 90.00 | 121.57 | 90.00 | -137564.556 kJ/mol | 1.66% | Download CIF |
| UMA Best | Cc (9) | 15.791 | 13.086 | 11.509 | 90.00 | 122.04 | 90.00 | -1337.497 eV | 0.43% | Download CIF |
| GAFF+MACE | Cc (9) | 15.546 | 12.735 | 11.540 | 90.00 | 122.27 | 90.00 | -1342.708 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.136 | 12.919 | 11.341 | 90.00 | 121.85 | 90.00 | -137564.531 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Cc (9) | 15.433 | 13.064 | 11.599 | 90.00 | 122.30 | 90.00 | -1337.504 eV | 0.70% | 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.