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) | 6.654 | 8.265 | 9.423 | 83.02 | 88.63 | 76.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.608 | 8.233 | 9.411 | 81.08 | 87.20 | 78.95 | -327.628 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.454 | 7.846 | 9.392 | 96.49 | 90.63 | 101.32 | -44508.282 kJ/mol | 5.14% | Download CIF |
| UMA Best | P-1 (2) | 6.662 | 8.268 | 9.428 | 83.06 | 88.65 | 76.40 | -325.572 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.583 | 8.155 | 9.483 | 80.86 | 85.95 | 80.31 | -327.641 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.458 | 7.946 | 9.286 | 96.57 | 90.70 | 102.03 | -44508.274 kJ/mol | 5.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.694 | 9.022 | 9.081 | 80.37 | 69.57 | 83.37 | -325.435 eV | 4.89% | 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.