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) | 24.579 | 7.580 | 8.307 | 90.00 | 107.33 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 24.579 | 7.580 | 8.307 | 90.00 | 107.33 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Cc (9) | 24.297 | 7.469 | 8.027 | 90.00 | 106.14 | 90.00 | -111323.275 kJ/mol | 1.11% | Download CIF |
| UMA | Cc (9) | 24.597 | 7.582 | 8.310 | 90.00 | 107.34 | 90.00 | -990.671 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 24.637 | 7.140 | 7.863 | 90.00 | 105.87 | 90.00 | -990.311 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 24.526 | 7.354 | 8.105 | 90.00 | 106.21 | 90.00 | -111323.032 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Cc (9) | 25.055 | 7.476 | 8.305 | 90.00 | 107.87 | 90.00 | -990.487 eV | 0.60% | 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.