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) | 11.591 | 12.129 | 12.580 | 76.99 | 62.67 | 72.28 | - | - | Download CIF |
| MACE | P-1 (2) | 11.450 | 12.151 | 12.374 | 77.33 | 71.84 | 62.68 | -1025.644 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 11.448 | 11.972 | 12.279 | 76.55 | 62.71 | 72.86 | -113229.133 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 11.594 | 12.133 | 12.583 | 76.98 | 62.67 | 72.29 | -1022.520 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.365 | 12.155 | 12.184 | 77.09 | 73.42 | 63.34 | -1025.610 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.261 | 11.706 | 12.298 | 88.35 | 63.02 | 73.95 | -113229.204 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.666 | 11.769 | 12.586 | 62.81 | 76.67 | 74.48 | -1022.447 eV | 3.42% | 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.