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 | P1 (1) | 7.339 | 12.411 | 14.800 | 107.31 | 100.07 | 91.14 | - | - | Download CIF |
| MACE | P1 (1) | 7.481 | 12.206 | 14.364 | 106.18 | 100.81 | 90.16 | -880.138 eV | 1.35% | Download CIF |
| MACE-OFF | P1 (1) | 7.211 | 12.234 | 14.669 | 108.00 | 100.22 | 90.80 | -105953.610 kJ/mol | 0.79% | Download CIF |
| UMA Best | P1 (1) | 7.360 | 12.445 | 14.843 | 107.34 | 100.11 | 91.01 | -875.561 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 7.616 | 12.345 | 14.216 | 72.44 | 78.82 | 86.29 | -880.067 eV | 7.02% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.172 | 12.335 | 14.657 | 71.51 | 79.76 | 88.33 | -105953.531 kJ/mol | 6.10% | Download CIF |
| GAFF+UMA | P1 (1) | 7.402 | 12.586 | 14.729 | 72.09 | 79.53 | 88.84 | -875.498 eV | 5.83% | 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.