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 | Fdd2 (43) | 24.018 | 26.845 | 7.914 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 24.200 | 28.018 | 7.750 | 90.00 | 90.00 | 90.00 | -3611.161 eV | 1.20% | Download CIF |
| MACE-OFF | Fdd2 (43) | 23.801 | 26.188 | 7.771 | 90.00 | 90.00 | 90.00 | -438473.189 kJ/mol | 0.86% | Download CIF |
| UMA Best | Fdd2 (43) | 24.055 | 26.738 | 7.880 | 90.00 | 90.00 | 90.00 | -3595.277 eV | 0.16% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 24.276 | 28.666 | 7.297 | 90.00 | 90.00 | 90.00 | -3607.631 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 24.195 | 26.730 | 7.444 | 90.00 | 90.00 | 90.00 | -438468.776 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 24.562 | 27.613 | 7.514 | 90.00 | 90.00 | 90.00 | -3588.966 eV | 1.70% | 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.