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) | 5.996 | 15.511 | 17.244 | 83.15 | 89.73 | 87.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.162 | 14.680 | 17.312 | 82.36 | 86.57 | 85.17 | -1102.027 eV | 2.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.792 | 15.431 | 16.783 | 82.71 | 89.38 | 88.08 | -110804.750 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 5.998 | 15.518 | 17.248 | 83.15 | 89.73 | 87.93 | -1096.071 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.122 | 14.743 | 17.375 | 81.86 | 86.83 | 85.55 | -1102.008 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.774 | 15.410 | 16.919 | 80.76 | 88.64 | 87.94 | -110804.736 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.971 | 15.546 | 17.519 | 80.03 | 88.38 | 87.04 | -1096.009 eV | 0.87% | 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.