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 | P32 (145) | 12.439 | 12.439 | 14.846 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 12.299 | 12.299 | 14.711 | 90.00 | 90.00 | 120.00 | -1255.295 eV | 0.53% | Download CIF |
| MACE-OFF | P32 (145) | 12.215 | 12.215 | 14.612 | 90.00 | 90.00 | 120.00 | -146574.022 kJ/mol | 0.86% | Download CIF |
| UMA Best | P32 (145) | 12.444 | 12.444 | 14.850 | 90.00 | 90.00 | 120.00 | -1252.685 eV | 0.02% | Download CIF |
| GAFF+MACE | P32 (145) | 12.330 | 12.330 | 14.567 | 90.00 | 90.00 | 120.00 | -1255.034 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 12.264 | 12.264 | 14.542 | 90.00 | 90.00 | 120.00 | -146573.911 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P32 (145) | 12.343 | 12.343 | 14.565 | 90.00 | 90.00 | 120.00 | -1252.653 eV | 0.57% | 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.