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 | Fdd2 (43) | 17.615 | 24.850 | 3.588 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 17.605 | 24.992 | 3.558 | 90.00 | 90.00 | 90.00 | -1110.149 eV | 0.24% | Download CIF |
| MACE-OFF | Fdd2 (43) | 17.410 | 24.813 | 3.264 | 90.00 | 90.00 | 90.00 | -178592.237 kJ/mol | 1.73% | Download CIF |
| UMA Best | Fdd2 (43) | 17.530 | 24.807 | 3.574 | 90.00 | 90.00 | 90.00 | -1108.765 eV | 0.17% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 17.462 | 25.054 | 3.537 | 90.00 | 90.00 | 90.00 | -1110.119 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 17.380 | 24.786 | 3.275 | 90.00 | 90.00 | 90.00 | -178592.178 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.305 | 24.957 | 3.596 | 90.00 | 90.00 | 90.00 | -1108.755 eV | 0.40% | 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.