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 | Pna21 (33) | 32.090 | 10.780 | 6.066 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 29.750 | 11.626 | 6.254 | 90.00 | 90.00 | 90.00 | -1478.360 eV | 3.04% | Download CIF |
| MACE-OFF | Pna21 (33) | 31.663 | 10.653 | 5.986 | 90.00 | 90.00 | 90.00 | -175409.633 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pna21 (33) | 32.132 | 10.793 | 6.074 | 90.00 | 90.00 | 90.00 | -1474.157 eV | 0.06% | Download CIF |
| GAFF+MACE | Pna21 (33) | 32.013 | 10.741 | 6.254 | 90.00 | 90.00 | 90.00 | -1477.823 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 31.941 | 10.316 | 6.089 | 90.00 | 90.00 | 90.00 | -175409.641 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pna21 (33) | 32.552 | 10.537 | 6.191 | 90.00 | 90.00 | 90.00 | -1474.033 eV | 0.96% | 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.