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) | 6.813 | 8.634 | 13.149 | 101.58 | 94.44 | 106.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.067 | 8.460 | 12.958 | 101.67 | 93.32 | 106.21 | -486.134 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 6.664 | 8.538 | 13.024 | 101.46 | 94.41 | 104.70 | -65952.027 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 6.815 | 8.637 | 13.152 | 101.53 | 94.44 | 106.45 | -484.771 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.070 | 8.438 | 12.998 | 101.45 | 90.69 | 105.69 | -486.136 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.619 | 8.520 | 13.079 | 100.94 | 94.74 | 103.73 | -65952.017 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.736 | 8.571 | 13.225 | 100.55 | 94.53 | 105.22 | -484.746 eV | 0.63% | 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.