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 | P-1 (2) | 5.505 | 7.407 | 8.803 | 85.74 | 79.81 | 77.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.229 | 7.117 | 8.535 | 85.90 | 78.07 | 79.38 | -230.590 eV | 2.37% | Download CIF |
| MACE-OFF | P-1 (2) | 5.252 | 7.204 | 8.600 | 85.28 | 78.29 | 78.69 | -28015.467 kJ/mol | 1.93% | Download CIF |
| UMA Best | P-1 (2) | 5.512 | 7.414 | 8.810 | 85.73 | 79.79 | 77.21 | -229.146 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.193 | 7.105 | 8.580 | 85.49 | 77.53 | 79.98 | -230.589 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.287 | 7.190 | 8.588 | 84.74 | 78.76 | 77.60 | -28015.451 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.489 | 7.342 | 8.736 | 85.42 | 79.79 | 76.13 | -229.147 eV | 0.45% | 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.