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) | 12.010 | 11.877 | 12.110 | 90.00 | 95.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.201 | 11.287 | 12.239 | 90.00 | 93.76 | 90.00 | -1089.718 eV | 2.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.806 | 11.703 | 11.761 | 90.00 | 96.79 | 90.00 | -126506.112 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 11.993 | 11.862 | 11.982 | 90.00 | 95.91 | 90.00 | -1085.136 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.193 | 11.256 | 12.248 | 90.00 | 93.40 | 90.00 | -1089.739 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.686 | 11.488 | 11.579 | 90.00 | 95.71 | 90.00 | -126506.307 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.954 | 11.683 | 11.858 | 90.00 | 95.56 | 90.00 | -1085.189 eV | 0.72% | 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.