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) | 7.088 | 8.438 | 32.257 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.108 | 8.305 | 31.746 | 90.00 | 90.00 | 90.00 | -1318.721 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.004 | 8.419 | 31.832 | 90.00 | 90.00 | 90.00 | -171666.521 kJ/mol | 0.45% | Download CIF |
| UMA Best | P212121 (19) | 7.098 | 8.452 | 32.307 | 90.00 | 90.00 | 90.00 | -1312.491 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.147 | 8.331 | 31.570 | 90.00 | 90.00 | 90.00 | -1318.652 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.991 | 8.506 | 31.446 | 90.00 | 90.00 | 90.00 | -171666.521 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.109 | 8.584 | 31.998 | 90.00 | 90.00 | 90.00 | -1312.404 eV | 0.47% | 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.