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) | 15.974 | 6.543 | 8.941 | 90.00 | 118.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.948 | 6.550 | 8.927 | 90.00 | 117.47 | 90.00 | -562.119 eV | 0.19% | Download CIF |
| MACE-OFF | C2/c (15) | 16.065 | 6.393 | 8.916 | 90.00 | 119.04 | 90.00 | -93701.024 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2/c (15) | 16.029 | 6.545 | 8.981 | 90.00 | 118.68 | 90.00 | -561.547 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.554 | 8.635 | 8.785 | 114.15 | 90.01 | 112.30 | -281.065 eV | 22.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.393 | 8.646 | 8.908 | 63.19 | 90.00 | 68.30 | -46850.511 kJ/mol | 22.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.566 | 8.645 | 9.016 | 116.48 | 90.11 | 112.30 | -280.772 eV | 22.48% | 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.