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) | 10.334 | 11.902 | 22.046 | 84.55 | 85.28 | 80.45 | - | - | Download CIF |
| MACE | P-1 (2) | 9.953 | 11.655 | 21.985 | 85.48 | 84.51 | 80.76 | -1721.013 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 10.039 | 11.533 | 21.820 | 84.68 | 85.11 | 80.98 | -185148.894 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 10.207 | 11.766 | 22.102 | 84.35 | 85.24 | 80.69 | -1714.887 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.768 | 11.731 | 22.274 | 86.74 | 86.01 | 76.97 | -1721.200 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.895 | 11.374 | 22.261 | 85.99 | 85.24 | 78.63 | -185148.837 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.984 | 11.615 | 22.398 | 86.18 | 85.48 | 79.10 | -1714.812 eV | 1.53% | 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.