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) | 6.895 | 8.770 | 8.983 | 69.55 | 72.90 | 80.67 | - | - | Download CIF |
| MACE | P-1 (2) | 6.870 | 8.839 | 8.936 | 68.29 | 71.53 | 80.55 | -334.565 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.845 | 8.309 | 8.787 | 70.29 | 71.34 | 81.32 | -32415.353 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 6.905 | 8.776 | 8.995 | 69.56 | 72.85 | 80.66 | -332.282 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.834 | 8.560 | 9.073 | 75.20 | 80.48 | 70.29 | -334.510 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.837 | 8.627 | 8.627 | 76.92 | 71.48 | 80.36 | -32415.259 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.017 | 8.840 | 8.988 | 75.62 | 80.16 | 71.93 | -332.221 eV | 2.48% | 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.