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) | 7.644 | 8.070 | 9.506 | 86.36 | 78.29 | 85.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.593 | 8.578 | 9.019 | 86.89 | 74.59 | 85.95 | -421.348 eV | 2.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.259 | 8.091 | 9.265 | 87.26 | 79.44 | 85.97 | -56819.823 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 7.719 | 7.996 | 9.532 | 86.50 | 77.27 | 85.51 | -421.309 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.888 | 8.456 | 10.191 | 89.28 | 74.22 | 78.54 | -420.934 eV | 4.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.426 | 7.910 | 10.971 | 89.17 | 73.41 | 75.75 | -56819.644 kJ/mol | 7.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.299 | 7.898 | 11.011 | 89.68 | 75.00 | 73.86 | -421.123 eV | 5.41% | 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.