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 | P21 (4) | 10.545 | 9.543 | 17.065 | 90.00 | 97.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.462 | 9.519 | 16.477 | 90.00 | 99.42 | 90.00 | -1125.867 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 10.496 | 9.416 | 16.887 | 90.00 | 97.12 | 90.00 | -102307.755 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21 (4) | 10.504 | 9.504 | 16.924 | 90.00 | 97.29 | 90.00 | -1122.898 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 9.887 | 9.917 | 16.761 | 90.00 | 96.52 | 90.00 | -1125.431 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.941 | 9.761 | 16.803 | 90.00 | 95.88 | 90.00 | -102307.586 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 9.965 | 9.816 | 16.965 | 90.00 | 96.02 | 90.00 | -1122.661 eV | 1.59% | 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.