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) | 7.651 | 10.042 | 17.135 | 106.24 | 99.59 | 95.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.557 | 9.885 | 16.918 | 106.51 | 98.32 | 92.65 | -833.448 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.453 | 9.634 | 16.829 | 105.93 | 99.73 | 95.76 | -91583.807 kJ/mol | 1.49% | Download CIF |
| UMA Best | P-1 (2) | 7.543 | 9.853 | 17.013 | 106.10 | 99.40 | 94.84 | -832.001 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.735 | 9.645 | 17.117 | 74.45 | 78.37 | 86.18 | -833.229 eV | 6.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.542 | 9.491 | 17.088 | 74.14 | 77.54 | 85.34 | -91583.645 kJ/mol | 7.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.652 | 9.636 | 17.186 | 74.17 | 78.23 | 85.58 | -831.872 eV | 6.57% | 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.