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 | R-3 (148) | 39.413 | 39.413 | 10.402 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 39.827 | 39.827 | 10.245 | 90.00 | 90.00 | 120.00 | -8425.340 eV | 0.60% | Download CIF |
| MACE-OFF | R-3 (148) | 39.243 | 39.243 | 10.357 | 90.00 | 90.00 | 120.00 | -955095.934 kJ/mol | 0.22% | Download CIF |
| UMA Best | R-3 (148) | 39.416 | 39.416 | 10.403 | 90.00 | 90.00 | 120.00 | -8381.468 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 39.680 | 39.680 | 10.309 | 90.00 | 90.00 | 120.00 | -8424.372 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 38.860 | 38.860 | 10.219 | 90.00 | 90.00 | 120.00 | -955096.511 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | R-3 (148) | 39.422 | 39.422 | 10.356 | 90.00 | 90.00 | 120.00 | -8380.630 eV | 0.08% | 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.