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 | C2/c (15) | 13.042 | 9.658 | 9.766 | 90.00 | 114.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.068 | 9.487 | 9.561 | 90.00 | 116.37 | 90.00 | -758.400 eV | 0.89% | Download CIF |
| MACE-OFF | C2/c (15) | 12.638 | 9.773 | 9.128 | 90.00 | 112.98 | 90.00 | -98341.120 kJ/mol | 1.90% | Download CIF |
| UMA Best | C2/c (15) | 13.154 | 9.733 | 9.822 | 90.00 | 114.39 | 90.00 | -755.557 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.004 | 8.225 | 9.580 | 67.92 | 68.58 | 71.70 | -379.179 eV | 17.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.539 | 8.341 | 9.487 | 69.67 | 72.16 | 74.82 | -49170.517 kJ/mol | 16.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.049 | 8.376 | 9.937 | 69.82 | 70.64 | 71.90 | -377.758 eV | 16.45% | 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.