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) | 8.644 | 13.419 | 15.915 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.467 | 12.593 | 15.498 | 90.00 | 90.00 | 90.00 | -1198.278 eV | 1.81% | Download CIF |
| MACE-OFF | P212121 (19) | 8.491 | 13.103 | 15.634 | 90.00 | 90.00 | 90.00 | -128783.988 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 8.644 | 13.420 | 15.918 | 90.00 | 90.00 | 90.00 | -1194.274 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.336 | 12.713 | 15.516 | 90.00 | 90.00 | 90.00 | -1197.847 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.395 | 13.030 | 15.826 | 90.00 | 90.00 | 90.00 | -128783.783 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.476 | 13.449 | 16.083 | 90.00 | 90.00 | 90.00 | -1193.964 eV | 0.54% | 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.