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) | 8.979 | 12.082 | 13.224 | 85.85 | 74.42 | 71.52 | - | - | Download CIF |
| MACE | P-1 (2) | 8.465 | 12.558 | 13.202 | 87.34 | 74.89 | 71.29 | -882.152 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.888 | 11.881 | 13.082 | 85.18 | 73.81 | 70.24 | -89458.757 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 8.989 | 12.084 | 13.235 | 85.78 | 74.32 | 71.42 | -879.609 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.884 | 12.065 | 13.155 | 86.36 | 75.69 | 71.74 | -881.506 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.023 | 11.591 | 13.104 | 84.77 | 72.61 | 71.04 | -89458.778 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.235 | 11.677 | 13.311 | 86.74 | 75.01 | 74.94 | -879.192 eV | 1.60% | 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.