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) | 7.717 | 8.517 | 20.462 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.481 | 8.253 | 19.428 | 90.00 | 90.00 | 90.00 | -929.469 eV | 1.87% | Download CIF |
| MACE-OFF | P212121 (19) | 7.580 | 8.158 | 20.125 | 90.00 | 90.00 | 90.00 | -105734.626 kJ/mol | 1.27% | Download CIF |
| UMA | P212121 (19) | 7.654 | 8.450 | 20.415 | 90.00 | 90.00 | 90.00 | -927.130 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.479 | 8.262 | 19.376 | 90.00 | 90.00 | 90.00 | -929.466 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.562 | 8.140 | 20.037 | 90.00 | 90.00 | 90.00 | -105734.774 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.660 | 8.473 | 20.385 | 90.00 | 90.00 | 90.00 | -927.289 eV | 0.27% | 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.