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) | 4.959 | 7.115 | 9.807 | 76.59 | 88.10 | 82.19 | - | - | Download CIF |
| MACE | P-1 (2) | 5.541 | 7.231 | 7.842 | 64.98 | 85.28 | 87.56 | -206.466 eV | 7.40% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.953 | 6.986 | 9.769 | 76.56 | 86.72 | 81.20 | -32882.117 kJ/mol | 0.61% | Download CIF |
| UMA | P-1 (2) | 5.068 | 7.151 | 9.839 | 77.14 | 88.37 | 81.54 | -205.767 eV | 0.64% | Download CIF |
| GAFF+MACE | P1 (1) | 5.284 | 7.221 | 8.198 | 75.04 | 87.11 | 80.08 | -205.972 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.955 | 6.930 | 9.582 | 78.88 | 88.68 | 79.68 | -32882.088 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.090 | 7.068 | 9.482 | 100.42 | 90.43 | 100.47 | -205.734 eV | 5.22% | 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.