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) | 8.626 | 21.152 | 8.849 | 90.00 | 116.95 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.180 | 20.375 | 8.661 | 90.00 | 117.55 | 90.00 | -962.624 eV | 1.88% | Download CIF |
| MACE-OFF | Cc (9) | 8.480 | 20.553 | 8.654 | 90.00 | 117.33 | 90.00 | -130625.684 kJ/mol | 1.16% | Download CIF |
| UMA Best | Cc (9) | 8.537 | 21.072 | 8.784 | 90.00 | 117.18 | 90.00 | -958.686 eV | 0.38% | Download CIF |
| GAFF+MACE | Cc (9) | 8.326 | 20.706 | 8.575 | 90.00 | 116.51 | 90.00 | -962.419 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.626 | 21.094 | 8.384 | 90.00 | 116.43 | 90.00 | -130625.485 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Cc (9) | 8.563 | 21.256 | 8.642 | 90.00 | 117.01 | 90.00 | -958.624 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.