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) | 7.355 | 11.618 | 13.633 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.419 | 11.371 | 13.147 | 90.00 | 90.00 | 90.00 | -773.364 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 7.120 | 11.508 | 13.427 | 90.00 | 90.00 | 90.00 | -92998.328 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 7.356 | 11.637 | 13.628 | 90.00 | 90.00 | 90.00 | -773.054 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.668 | 10.921 | 13.494 | 90.00 | 90.00 | 90.00 | -773.453 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.225 | 10.754 | 14.284 | 90.00 | 90.00 | 90.00 | -92997.662 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.594 | 11.103 | 14.255 | 90.00 | 90.00 | 90.00 | -772.355 eV | 2.04% | 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.