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) | 8.500 | 9.262 | 9.738 | 64.89 | 78.98 | 67.21 | - | - | Download CIF |
| MACE | P-1 (2) | 8.253 | 9.078 | 9.319 | 66.32 | 82.20 | 69.56 | -444.436 eV | 2.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.284 | 9.205 | 9.404 | 64.81 | 76.02 | 64.67 | -50789.333 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 8.451 | 9.225 | 9.704 | 65.09 | 78.97 | 67.21 | -442.432 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.286 | 8.936 | 9.157 | 67.68 | 73.76 | 85.69 | -444.503 eV | 4.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.285 | 9.181 | 9.477 | 64.26 | 75.25 | 63.97 | -50789.321 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.384 | 9.138 | 9.822 | 65.32 | 77.22 | 66.39 | -442.408 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.