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) | 16.612 | 12.454 | 7.025 | 90.00 | 90.24 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 16.247 | 12.181 | 7.383 | 90.00 | 90.70 | 90.00 | -981.234 eV | 1.62% | Download CIF |
| MACE-OFF | Cc (9) | 16.565 | 12.209 | 6.862 | 90.00 | 91.35 | 90.00 | -121528.455 kJ/mol | 0.87% | Download CIF |
| UMA Best | Cc (9) | 16.588 | 12.458 | 7.054 | 90.00 | 90.51 | 90.00 | -982.129 eV | 0.12% | Download CIF |
| GAFF+MACE | Cc (9) | 15.483 | 12.076 | 7.913 | 90.00 | 91.66 | 90.00 | -981.314 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 16.239 | 12.146 | 7.179 | 90.00 | 91.58 | 90.00 | -121528.170 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Cc (9) | 16.567 | 12.398 | 7.357 | 90.00 | 93.28 | 90.00 | -981.817 eV | 1.19% | 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.