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) | 6.471 | 12.244 | 21.513 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.559 | 12.651 | 20.489 | 90.00 | 90.00 | 90.00 | -1192.533 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.410 | 12.186 | 21.053 | 90.00 | 90.00 | 90.00 | -129022.573 kJ/mol | 0.59% | Download CIF |
| UMA Best | P212121 (19) | 6.475 | 12.256 | 21.528 | 90.00 | 90.00 | 90.00 | -1188.575 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.586 | 12.453 | 20.370 | 90.00 | 90.00 | 90.00 | -1192.299 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.514 | 12.087 | 20.984 | 90.00 | 90.00 | 90.00 | -129022.524 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.591 | 12.194 | 21.459 | 90.00 | 90.00 | 90.00 | -1188.462 eV | 0.42% | 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.