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 | Pc (7) | 8.958 | 11.013 | 12.643 | 90.00 | 91.65 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 9.250 | 10.786 | 12.470 | 90.00 | 92.32 | 90.00 | -825.408 eV | 1.18% | Download CIF |
| MACE-OFF | Pc (7) | 8.861 | 10.827 | 12.472 | 90.00 | 91.33 | 90.00 | -90640.838 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pc (7) | 8.969 | 11.029 | 12.646 | 90.00 | 91.70 | 90.00 | -822.523 eV | 0.05% | Download CIF |
| GAFF+MACE | Pc (7) | 9.043 | 10.818 | 12.579 | 90.00 | 92.04 | 90.00 | -825.272 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.880 | 10.786 | 12.535 | 90.00 | 91.48 | 90.00 | -90640.824 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Pc (7) | 8.951 | 10.881 | 12.711 | 90.00 | 91.71 | 90.00 | -822.478 eV | 0.31% | 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.