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) | 8.284 | 12.364 | 17.916 | 102.99 | 103.08 | 91.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.318 | 12.532 | 17.758 | 103.30 | 103.10 | 91.79 | -1185.834 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 8.150 | 12.312 | 17.697 | 76.71 | 77.42 | 89.19 | -131040.293 kJ/mol | 5.53% | Download CIF |
| UMA Best | P-1 (2) | 8.298 | 12.389 | 17.974 | 103.04 | 103.13 | 91.14 | -1181.621 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.348 | 12.548 | 17.652 | 75.90 | 76.37 | 88.42 | -1185.818 eV | 5.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.094 | 12.560 | 17.413 | 74.88 | 78.39 | 89.24 | -131040.132 kJ/mol | 6.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.185 | 12.729 | 17.836 | 74.27 | 77.78 | 88.67 | -1181.461 eV | 5.99% | 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.