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) | 8.220 | 8.954 | 14.536 | 77.70 | 74.45 | 70.39 | - | - | Download CIF |
| MACE | P-1 (2) | 8.094 | 8.920 | 14.021 | 79.23 | 75.72 | 70.75 | -643.102 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.043 | 8.779 | 14.129 | 77.85 | 74.94 | 69.83 | -61538.773 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 8.200 | 8.884 | 14.357 | 77.66 | 74.36 | 70.10 | -640.777 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.746 | 9.256 | 13.794 | 78.90 | 76.14 | 73.06 | -643.270 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.995 | 8.745 | 14.067 | 77.60 | 75.34 | 69.28 | -61538.785 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.125 | 8.979 | 14.080 | 76.90 | 75.04 | 71.70 | -640.735 eV | 1.01% | 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.