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) | 8.551 | 10.135 | 12.600 | 89.00 | 74.27 | 79.10 | - | - | Download CIF |
| MACE | P-1 (2) | 8.426 | 9.829 | 12.705 | 89.51 | 73.54 | 81.56 | -710.974 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 8.356 | 9.989 | 12.344 | 88.66 | 74.44 | 77.81 | -76741.664 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 8.556 | 10.140 | 12.608 | 89.00 | 74.26 | 79.09 | -706.264 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.478 | 9.800 | 12.772 | 90.44 | 107.12 | 97.52 | -710.982 eV | 5.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.390 | 10.059 | 12.234 | 88.25 | 75.08 | 78.80 | -76741.620 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.612 | 10.203 | 12.442 | 88.34 | 74.74 | 79.87 | -706.200 eV | 0.62% | 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.