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) | 14.968 | 7.419 | 16.952 | 90.00 | 121.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.696 | 7.356 | 16.388 | 90.00 | 118.53 | 90.00 | -1090.057 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 14.873 | 7.245 | 16.774 | 90.00 | 122.67 | 90.00 | -114669.653 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 14.911 | 7.402 | 16.825 | 90.00 | 121.48 | 90.00 | -1085.456 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.678 | 7.355 | 16.392 | 90.00 | 118.50 | 90.00 | -1090.060 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.517 | 7.318 | 16.957 | 90.00 | 123.77 | 90.00 | -114669.632 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.779 | 7.485 | 16.789 | 90.00 | 122.34 | 90.00 | -1085.450 eV | 0.59% | 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.