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) | 10.537 | 15.755 | 16.205 | 103.73 | 106.90 | 102.28 | - | - | Download CIF |
| MACE | P-1 (2) | 10.470 | 15.679 | 15.945 | 103.91 | 103.80 | 106.45 | -1664.688 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 10.428 | 15.567 | 16.013 | 104.07 | 107.15 | 101.49 | -163013.854 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 10.539 | 15.759 | 16.208 | 103.74 | 106.90 | 102.27 | -1656.259 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.531 | 16.113 | 16.201 | 107.83 | 106.40 | 105.72 | -1664.781 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.519 | 15.628 | 16.451 | 106.02 | 107.61 | 104.59 | -163013.814 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.555 | 15.654 | 16.248 | 104.07 | 106.93 | 102.21 | -1656.096 eV | 0.22% | 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.