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) | 8.233 | 10.014 | 10.573 | 75.06 | 82.52 | 87.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.340 | 10.049 | 10.383 | 73.40 | 82.23 | 86.95 | -569.541 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.170 | 9.393 | 10.476 | 75.14 | 83.77 | 86.67 | -56126.056 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 8.239 | 10.019 | 10.580 | 75.03 | 82.54 | 87.91 | -566.668 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.230 | 9.810 | 10.623 | 73.98 | 81.49 | 87.64 | -569.418 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.111 | 9.539 | 10.589 | 73.23 | 81.62 | 88.27 | -56125.992 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.176 | 9.843 | 10.769 | 74.79 | 81.06 | 88.37 | -566.623 eV | 0.91% | 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.