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) | 11.269 | 35.612 | 8.885 | 90.00 | 99.78 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 11.249 | 35.625 | 8.787 | 90.00 | 99.48 | 90.00 | -2268.693 eV | 0.25% | Download CIF |
| MACE-OFF | Cc (9) | 11.048 | 35.697 | 8.447 | 90.00 | 100.40 | 90.00 | -237383.441 kJ/mol | 1.25% | Download CIF |
| UMA | Cc (9) | 11.226 | 35.573 | 8.791 | 90.00 | 100.16 | 90.00 | -2265.400 eV | 0.29% | Download CIF |
| GAFF+MACE | Cc (9) | 11.120 | 35.844 | 8.729 | 90.00 | 99.24 | 90.00 | -2269.023 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.040 | 35.609 | 8.572 | 90.00 | 100.83 | 90.00 | -237383.587 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Cc (9) | 11.123 | 35.794 | 8.758 | 90.00 | 100.50 | 90.00 | -2265.340 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.