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) | 10.174 | 10.969 | 14.975 | 80.84 | 73.11 | 63.54 | - | - | Download CIF |
| MACE | P-1 (2) | 10.070 | 11.081 | 14.650 | 86.32 | 73.25 | 64.15 | -935.156 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 10.065 | 10.723 | 14.507 | 79.24 | 71.80 | 63.05 | -105190.363 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 10.141 | 10.924 | 14.900 | 80.66 | 72.93 | 63.58 | -932.076 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.046 | 11.102 | 14.504 | 85.87 | 72.61 | 65.50 | -935.198 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.971 | 10.614 | 14.261 | 84.05 | 72.33 | 65.05 | -105190.386 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.045 | 10.861 | 14.579 | 81.17 | 72.61 | 66.04 | -931.920 eV | 1.12% | 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.