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 | P21/c (14) | 5.803 | 7.358 | 37.264 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.941 | 7.302 | 36.053 | 90.00 | 90.16 | 90.00 | -1064.259 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 5.690 | 7.021 | 37.395 | 90.00 | 91.00 | 90.00 | -112356.844 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 5.810 | 7.364 | 37.304 | 90.00 | 90.52 | 90.00 | -1060.322 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.981 | 7.286 | 35.999 | 90.00 | 90.02 | 90.00 | -1064.252 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.662 | 7.040 | 37.544 | 90.00 | 91.15 | 90.00 | -112356.827 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.785 | 7.376 | 37.679 | 90.00 | 90.50 | 90.00 | -1060.244 eV | 0.29% | 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.