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) | 5.690 | 10.165 | 11.952 | 77.90 | 84.16 | 79.04 | - | - | Download CIF |
| MACE | P-1 (2) | 5.621 | 10.076 | 11.862 | 78.91 | 83.46 | 79.13 | -456.294 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 5.572 | 10.031 | 11.715 | 78.74 | 84.18 | 78.93 | -48966.752 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 5.694 | 10.175 | 11.959 | 77.90 | 84.14 | 79.03 | -454.557 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.500 | 10.180 | 11.924 | 78.64 | 81.97 | 77.89 | -456.300 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.489 | 10.072 | 11.809 | 78.52 | 83.44 | 78.22 | -48966.758 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.605 | 10.297 | 12.068 | 77.31 | 82.66 | 77.57 | -454.540 eV | 0.96% | 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.