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) | 5.556 | 9.315 | 24.614 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.239 | 9.355 | 24.029 | 90.00 | 90.00 | 90.00 | -870.519 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.251 | 9.070 | 24.800 | 90.00 | 90.00 | 90.00 | -105474.779 kJ/mol | 1.48% | Download CIF |
| UMA Best | P212121 (19) | 5.500 | 9.283 | 24.485 | 90.00 | 90.00 | 90.00 | -866.247 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.274 | 9.304 | 24.151 | 90.00 | 90.00 | 90.00 | -870.496 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.313 | 9.181 | 24.383 | 90.00 | 90.00 | 90.00 | -105474.739 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.416 | 9.300 | 24.475 | 90.00 | 90.00 | 90.00 | -866.144 eV | 0.54% | 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.