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) | 9.228 | 10.118 | 10.903 | 91.03 | 113.85 | 92.38 | - | - | Download CIF |
| MACE | P-1 (2) | 9.017 | 9.989 | 10.664 | 90.89 | 113.20 | 91.37 | -600.548 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 9.164 | 9.720 | 10.766 | 92.08 | 115.08 | 92.92 | -72650.752 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 9.233 | 10.120 | 10.915 | 91.06 | 113.88 | 92.38 | -599.546 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.319 | 10.099 | 10.126 | 82.11 | 72.15 | 84.55 | -600.519 eV | 6.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.313 | 9.821 | 10.586 | 71.95 | 77.95 | 79.06 | -72650.211 kJ/mol | 7.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.634 | 9.891 | 10.828 | 71.78 | 77.79 | 79.13 | -598.987 eV | 7.57% | 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.