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) | 8.332 | 9.072 | 17.107 | 74.71 | 78.89 | 64.64 | - | - | Download CIF |
| MACE | P-1 (2) | 7.972 | 9.216 | 16.727 | 92.27 | 103.11 | 115.54 | -729.583 eV | 9.94% | Download CIF |
| MACE-OFF | P-1 (2) | 8.024 | 8.999 | 16.735 | 75.34 | 78.11 | 64.43 | -86951.639 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 8.316 | 9.062 | 17.045 | 74.79 | 78.82 | 64.65 | -726.992 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.354 | 8.590 | 16.619 | 90.21 | 103.57 | 112.96 | -729.485 eV | 9.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.294 | 8.554 | 16.390 | 93.18 | 100.16 | 112.74 | -86951.503 kJ/mol | 9.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.524 | 8.748 | 16.594 | 93.60 | 100.55 | 112.88 | -726.858 eV | 9.70% | 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.