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) | 6.439 | 7.010 | 9.155 | 74.75 | 72.01 | 82.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.385 | 7.178 | 9.130 | 74.13 | 69.95 | 81.87 | -243.432 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.392 | 6.981 | 9.077 | 74.71 | 72.92 | 83.18 | -30949.490 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 6.469 | 7.038 | 9.202 | 74.74 | 72.13 | 82.57 | -242.642 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.085 | 7.691 | 9.051 | 109.37 | 109.05 | 94.79 | -243.524 eV | 10.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.131 | 7.557 | 9.002 | 108.95 | 106.16 | 96.61 | -30949.524 kJ/mol | 10.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.230 | 7.677 | 9.152 | 109.59 | 106.83 | 95.08 | -242.631 eV | 9.75% | 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.