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) | 7.171 | 11.543 | 65.146 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.345 | 10.993 | 63.867 | 90.00 | 90.00 | 90.00 | -3562.523 eV | 1.53% | Download CIF |
| MACE-OFF | Pbca (61) | 6.937 | 11.251 | 64.861 | 90.00 | 90.00 | 90.00 | -422109.797 kJ/mol | 1.04% | Download CIF |
| UMA | Pbca (61) | 7.144 | 11.347 | 65.478 | 90.00 | 90.00 | 90.00 | -3552.539 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.372 | 11.023 | 63.872 | 90.00 | 90.00 | 90.00 | -3561.757 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.997 | 11.277 | 64.189 | 90.00 | 90.00 | 90.00 | -422109.544 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.185 | 11.501 | 64.167 | 90.00 | 90.00 | 90.00 | -3551.998 eV | 0.34% | 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.