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) | 4.403 | 10.857 | 11.545 | 90.00 | 94.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.048 | 10.873 | 10.789 | 90.00 | 91.10 | 90.00 | -368.916 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 4.164 | 10.070 | 11.359 | 90.00 | 91.65 | 90.00 | -45375.605 kJ/mol | 2.63% | Download CIF |
| UMA Best | P21/c (14) | 4.385 | 10.847 | 11.476 | 90.00 | 94.74 | 90.00 | -368.507 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.998 | 10.815 | 10.882 | 90.00 | 91.00 | 90.00 | -368.906 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.106 | 10.065 | 11.477 | 90.00 | 91.35 | 90.00 | -45375.610 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.252 | 10.577 | 11.648 | 90.00 | 94.48 | 90.00 | -368.500 eV | 1.16% | 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.