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) | 5.537 | 8.530 | 27.769 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.406 | 8.194 | 27.349 | 90.00 | 90.00 | 90.00 | -871.916 eV | 1.30% | Download CIF |
| MACE-OFF | P212121 (19) | 5.369 | 8.262 | 27.372 | 90.00 | 90.00 | 90.00 | -89763.084 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.473 | 8.501 | 27.731 | 90.00 | 90.00 | 90.00 | -868.062 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.361 | 8.335 | 26.942 | 90.00 | 90.00 | 90.00 | -871.916 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.288 | 8.365 | 27.012 | 90.00 | 90.00 | 90.00 | -89763.112 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.414 | 8.605 | 27.546 | 90.00 | 90.00 | 90.00 | -868.018 eV | 0.65% | 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.