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) | 12.139 | 12.684 | 17.162 | 110.72 | 90.13 | 96.14 | - | - | Download CIF |
| MACE | P-1 (2) | 12.023 | 12.711 | 16.836 | 110.22 | 90.69 | 96.58 | -1638.444 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 11.979 | 12.534 | 16.946 | 110.79 | 90.28 | 96.49 | -166729.387 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 12.144 | 12.690 | 17.165 | 110.71 | 90.13 | 96.14 | -1634.203 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.952 | 12.786 | 16.874 | 110.55 | 90.94 | 97.75 | -1638.400 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.881 | 12.724 | 16.931 | 110.95 | 90.64 | 97.83 | -166729.315 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.053 | 12.813 | 17.142 | 110.92 | 90.53 | 97.46 | -1634.112 eV | 0.48% | 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.