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 | P21/c (14) | 11.331 | 12.595 | 7.818 | 90.00 | 108.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.264 | 12.490 | 7.778 | 90.00 | 109.24 | 90.00 | -717.418 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 10.976 | 12.538 | 7.301 | 90.00 | 106.08 | 90.00 | -66674.698 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 11.339 | 12.603 | 7.820 | 90.00 | 108.58 | 90.00 | -714.871 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.811 | 12.065 | 7.315 | 90.00 | 99.25 | 90.00 | -717.289 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.725 | 12.138 | 6.996 | 90.00 | 99.35 | 90.00 | -66674.362 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.778 | 12.249 | 7.316 | 90.00 | 99.83 | 90.00 | -714.622 eV | 3.00% | 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.