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) | 5.842 | 6.948 | 31.712 | 86.98 | 89.73 | 68.64 | - | - | Download CIF |
| MACE | P-1 (2) | 6.058 | 6.476 | 30.107 | 90.79 | 90.25 | 113.76 | -845.041 eV | 7.17% | Download CIF |
| MACE-OFF | P-1 (2) | 5.638 | 6.716 | 31.080 | 86.63 | 89.92 | 69.13 | -81154.509 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 5.843 | 6.951 | 31.722 | 86.98 | 89.73 | 68.63 | -842.255 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.920 | 6.566 | 30.795 | 94.29 | 91.57 | 113.68 | -844.650 eV | 6.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.708 | 6.957 | 30.885 | 95.68 | 90.46 | 113.39 | -81154.474 kJ/mol | 5.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.857 | 7.113 | 31.698 | 95.57 | 90.64 | 113.17 | -842.167 eV | 5.45% | 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.