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) | 7.539 | 8.479 | 12.043 | 75.30 | 76.86 | 88.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.608 | 8.413 | 11.967 | 75.87 | 77.93 | 88.42 | -520.963 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.257 | 8.442 | 11.685 | 104.65 | 100.35 | 90.54 | -55272.077 kJ/mol | 6.24% | Download CIF |
| UMA Best | P-1 (2) | 7.583 | 8.496 | 12.058 | 75.35 | 77.50 | 89.02 | -517.963 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.560 | 8.414 | 11.875 | 75.90 | 81.23 | 88.41 | -520.982 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.274 | 8.494 | 11.734 | 105.35 | 99.92 | 91.30 | -55272.066 kJ/mol | 6.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.485 | 8.587 | 12.025 | 106.11 | 100.14 | 90.61 | -517.950 eV | 5.53% | 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.