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) | 25.725 | 7.023 | 9.483 | 90.00 | 101.16 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 23.980 | 6.676 | 9.160 | 90.00 | 103.24 | 90.00 | -1174.508 eV | 2.72% | Download CIF |
| MACE-OFF | Cc (9) | 25.547 | 6.522 | 8.399 | 90.00 | 99.73 | 90.00 | -116713.341 kJ/mol | 3.34% | Download CIF |
| UMA Best | Cc (9) | 26.287 | 6.835 | 9.660 | 90.00 | 101.79 | 90.00 | -1169.255 eV | 1.18% | Download CIF |
| GAFF+MACE | Cc (9) | 25.018 | 6.208 | 9.773 | 90.00 | 112.04 | 90.00 | -1178.286 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 26.240 | 6.759 | 9.704 | 90.00 | 103.26 | 90.00 | -119000.218 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Cc (9) | 26.362 | 6.821 | 9.600 | 90.00 | 102.69 | 90.00 | -1171.862 eV | 1.24% | 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.