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 | P212121 (19) | 8.699 | 12.623 | 14.708 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.360 | 12.425 | 14.943 | 90.00 | 90.00 | 90.00 | -1136.167 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 8.546 | 12.464 | 14.384 | 90.00 | 90.00 | 90.00 | -127035.119 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 8.701 | 12.624 | 14.713 | 90.00 | 90.00 | 90.00 | -1130.953 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.249 | 12.432 | 15.162 | 90.00 | 90.00 | 90.00 | -1136.004 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.465 | 12.354 | 14.626 | 90.00 | 90.00 | 90.00 | -127034.981 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.571 | 12.530 | 14.933 | 90.00 | 90.00 | 90.00 | -1130.782 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.