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) | 7.743 | 8.302 | 10.605 | 85.50 | 78.81 | 71.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.503 | 8.250 | 10.519 | 85.95 | 79.79 | 70.67 | -379.077 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.669 | 8.283 | 10.862 | 89.52 | 88.94 | 67.27 | -77376.237 kJ/mol | 2.27% | Download CIF |
| UMA Best | P-1 (2) | 7.781 | 8.399 | 10.737 | 85.56 | 78.96 | 70.77 | -377.886 eV | 0.54% | Download CIF |
| GAFF+MACE | P1 (1) | 7.399 | 8.560 | 10.264 | 88.51 | 86.65 | 66.80 | -379.188 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.664 | 8.306 | 10.811 | 87.73 | 85.84 | 67.40 | -77376.169 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P1 (1) | 7.776 | 8.374 | 10.988 | 86.59 | 80.98 | 69.48 | -377.860 eV | 1.27% | 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.