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 | Pc (7) | 6.138 | 12.170 | 10.588 | 90.00 | 110.00 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.012 | 11.729 | 10.352 | 90.00 | 112.68 | 90.00 | -498.711 eV | 1.57% | Download CIF |
| MACE-OFF | Pc (7) | 6.018 | 11.607 | 10.436 | 90.00 | 110.09 | 90.00 | -62191.060 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pc (7) | 6.144 | 12.178 | 10.594 | 90.00 | 110.03 | 90.00 | -496.327 eV | 0.04% | Download CIF |
| GAFF+MACE | Pc (7) | 6.081 | 11.478 | 10.442 | 90.00 | 113.46 | 90.00 | -498.727 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.049 | 11.533 | 10.501 | 90.00 | 110.49 | 90.00 | -62191.062 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pc (7) | 6.170 | 11.751 | 10.725 | 90.00 | 110.26 | 90.00 | -496.298 eV | 0.90% | 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.