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 | Pnma (62) | 12.152 | 6.632 | 8.346 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 11.361 | 6.591 | 8.403 | 90.00 | 90.00 | 90.00 | -435.580 eV | 1.30% | Download CIF |
| MACE-OFF | Pnma (62) | 11.964 | 6.068 | 8.300 | 90.00 | 90.00 | 90.00 | -55066.978 kJ/mol | 1.77% | Download CIF |
| UMA Best | Pnma (62) | 12.154 | 6.634 | 8.358 | 90.00 | 90.00 | 90.00 | -433.661 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.565 | 12.027 | 9.941 | 90.00 | 126.99 | 90.00 | -435.370 eV | 27.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.042 | 12.077 | 9.942 | 90.00 | 124.93 | 90.00 | -55066.965 kJ/mol | 28.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.558 | 12.188 | 10.264 | 90.00 | 127.49 | 90.00 | -433.532 eV | 28.94% | 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.