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 | P-1 (2) | 8.338 | 9.430 | 10.096 | 102.25 | 102.70 | 104.85 | - | - | Download CIF |
| MACE | P-1 (2) | 8.235 | 9.413 | 10.335 | 106.81 | 103.94 | 102.81 | -498.140 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 8.280 | 9.409 | 9.820 | 104.67 | 102.26 | 103.47 | -54055.136 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 8.344 | 9.439 | 10.102 | 102.23 | 102.67 | 104.85 | -495.308 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.197 | 9.536 | 10.315 | 108.39 | 103.29 | 102.17 | -498.134 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.488 | 10.158 | 10.844 | 62.44 | 89.69 | 75.59 | -54054.974 kJ/mol | 11.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.101 | 9.523 | 10.207 | 104.04 | 99.69 | 105.14 | -495.305 eV | 1.29% | 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.