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) | 36.612 | 36.612 | 5.580 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 36.146 | 36.146 | 5.528 | 90.00 | 90.00 | 120.00 | -4268.144 eV | 0.58% | Download CIF |
| MACE-OFF | R-3 (148) | 36.325 | 36.325 | 5.442 | 90.00 | 90.00 | 120.00 | -511859.805 kJ/mol | 0.67% | Download CIF |
| UMA Best | R-3 (148) | 36.513 | 36.513 | 5.556 | 90.00 | 90.00 | 120.00 | -4263.021 eV | 0.16% | Download CIF |
| GAFF+MACE | R-3 (148) | 36.057 | 36.057 | 5.701 | 90.00 | 90.00 | 120.00 | -4268.146 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 35.667 | 35.667 | 5.701 | 90.00 | 90.00 | 120.00 | -511858.236 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | R-3 (148) | 36.247 | 36.247 | 5.732 | 90.00 | 90.00 | 120.00 | -4261.988 eV | 0.79% | 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.