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 | Pbca (61) | 11.297 | 20.145 | 15.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.365 | 19.164 | 15.144 | 90.00 | 90.00 | 90.00 | -2309.009 eV | 1.61% | Download CIF |
| MACE-OFF | Pbca (61) | 11.367 | 19.943 | 15.158 | 90.00 | 90.00 | 90.00 | -281999.618 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pbca (61) | 11.295 | 20.144 | 15.800 | 90.00 | 90.00 | 90.00 | -2299.166 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.479 | 19.055 | 15.079 | 90.00 | 90.00 | 90.00 | -2309.011 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.621 | 19.657 | 14.653 | 90.00 | 90.00 | 90.00 | -281999.683 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.585 | 20.014 | 15.129 | 90.00 | 90.00 | 90.00 | -2298.987 eV | 1.24% | 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.