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) | 8.773 | 10.938 | 12.588 | 79.03 | 83.88 | 86.60 | - | - | Download CIF |
| MACE | P-1 (2) | 8.594 | 10.786 | 12.239 | 78.80 | 82.98 | 87.81 | -768.136 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.530 | 10.588 | 12.444 | 78.33 | 82.56 | 85.18 | -87367.848 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 8.758 | 10.905 | 12.576 | 79.02 | 83.75 | 86.43 | -763.045 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.204 | 11.179 | 12.228 | 80.63 | 77.97 | 87.79 | -768.078 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.897 | 11.260 | 12.515 | 83.16 | 76.57 | 85.03 | -87367.794 kJ/mol | 3.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.059 | 11.419 | 12.665 | 83.35 | 78.05 | 85.60 | -762.987 eV | 3.22% | 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.